Cas no 6829-91-0 ( )
structure
Product Name:
CAS No:6829-91-0
MF:C13H13NOS
MW:231.313421964645
CID:969932
PubChem ID:262361
Update Time:2025-04-19
Chemical and Physical Properties
Names and Identifiers
-
- N-benzylbenzenesulfinamide
- Benzolsulfinsaeure-benzylamid
- N-benzyl-benzenesulfinamide
- N-Benzyl-benzolsulfinamid
- DTXSID80294324
- 6829-91-0
- NSC-95819
- NSC95819
-
-
- Inchi： 1S/C13H13NOS/c15-16(13-9-5-2-6-10-13)14-11-12-7-3-1-4-8-12/h1-10,14H,11H2
- InChI Key： PJPAKLNHDAYPMC-UHFFFAOYSA-N
- SMILES： S(C1C=CC=CC=1)(NCC1C=CC=CC=1)=O
Computed Properties
- Exact Mass: 231.07200
- Monoisotopic Mass: 231.07178521g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 16
- Rotatable Bond Count: 4
- Complexity: 220
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 3
- Topological Polar Surface Area: 48.3?2
Experimental Properties
- PSA: 48.31000
- LogP: 3.75560
Related Literature
-
Ravi Kumar Yadav,R. Govindaraj Phys. Chem. Chem. Phys., 2020,22, 26876-26886
-
Xixi Li,Nanwei Zhu,Ruohan Li,Qinpu Zhang Anal. Methods, 2020,12, 3376-3381
-
Bo Cao,Yin Wei Chem. Commun., 2018,54, 2870-2873
-
Quan Xiang,Yiqin Chen,Zhiqin Li,Kaixi Bi,Guanhua Zhang,Huigao Duan Nanoscale, 2016,8, 19541-19550
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