Cas no 100333-40-2 (2,1,3-Benzothiadiazole-2-SIV-5-methanethiol(9CI))
100333-40-2 structure
Product Name:2,1,3-Benzothiadiazole-2-SIV-5-methanethiol(9CI)
CAS No:100333-40-2
MF:C7H6N2S2
MW:182.265938282013
CID:226088
PubChem ID:3063270
Update Time:2025-04-19
2,1,3-Benzothiadiazole-2-SIV-5-methanethiol(9CI) Chemical and Physical Properties
Names and Identifiers
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- 2,1,3-Benzothiadiazole-2-SIV-5-methanethiol(9CI)
- 8λ<sup>4</sup>-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-4-ylmethanethiol
- DTXSID10143174
- 100333-40-2
- 2,1,3-Benzothia(S(sup IV))diazole-5-methanethiol
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- Inchi： 1S/C7H6N2S2/c10-4-5-1-2-6-7(3-5)9-11-8-6/h1-3,10H,4H2
- InChI Key： UKWBUIXEVGOXBT-UHFFFAOYSA-N
- SMILES： S1N=C2C=CC(CS)=CC2=N1
Computed Properties
- Exact Mass: 181.99738
- Monoisotopic Mass: 181.99724055g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 11
- Rotatable Bond Count: 1
- Complexity: 142
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 1.9
- Topological Polar Surface Area: 55?2
Experimental Properties
- PSA: 24.72
2,1,3-Benzothiadiazole-2-SIV-5-methanethiol(9CI) Related Literature
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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Andreas Nenning,Manuel Holzmann,Jürgen Fleig,Alexander K. Opitz Mater. Adv., 2021,2, 5422-5431
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Gang Pan,Yi-jie Bao,Jie Xu,Tao Liu,Cheng Liu,Yan-yan Qiu,Xiao-jing Shi,Hui Yu,Ting-ting Jia,Xia Yuan,Ze-ting Yuan,Yi-jun Cao RSC Adv., 2016,6, 42109-42119
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Albertus D. Handoko,Khoong Hong Khoo,Teck Leong Tan,Hongmei Jin,Zhi Wei Seh J. Mater. Chem. A, 2018,6, 21885-21890
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Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
100333-40-2 (2,1,3-Benzothiadiazole-2-SIV-5-methanethiol(9CI)) Related Products
- 54293-04-8(4-(methylsulfanyl)methylaniline)
- 90296-28-9(Benzenemethanethiol, 4-amino-)
- 139939-49-4(Aminylium, [4-(mercaptomethyl)phenyl]-)
- 53552-20-8(5-amino-3-methyl-8$l^{4}-thia-7,9-diazabicyclo[4.3.0]nona-1,3,5,7,8-pentaen-2-ol)
- 34774-84-0(2-(methylsulfanyl)methylaniline)
- 34774-87-3(Benzenamine, 4-methyl-2-[(methylthio)methyl]-)
- 100333-42-4(2,1,3-Benzothiadiazole-2-SIV-5-methanamine,N,N'-(dithiodi-2,1-ethanediyl)bis- (9CI))
- 53334-25-1(Benzenamine, 5-methyl-2-[(methylthio)methyl]-)
- 34774-86-2(Benzenamine, 2-methyl-6-[(methylthio)methyl]-)
- 332062-08-5(Fmoc-S-3-amino-4,4-diphenyl-butyric acid)
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