Cas no 6179-14-2 ((2,5-Dimethyl-1-benzothien-3-yl)acetic acid)
6179-14-2 structure
Product Name:(2,5-Dimethyl-1-benzothien-3-yl)acetic acid
CAS No:6179-14-2
MF:C12H12O2S
MW:220.287482261658
CID:955177
PubChem ID:600422
Update Time:2025-04-19
(2,5-Dimethyl-1-benzothien-3-yl)acetic acid Chemical and Physical Properties
Names and Identifiers
-
- (2,5-Dimethyl-1-benzothien-3-yl)acetic acid
- 2-(2,5-dimethyl-1-benzothiophen-3-yl)acetic acid
- DTXSID10344927
- (2,5-Dimethyl-1-benzothien-3-yl)acetic acid #
- PPQSTBXLLLHYPC-UHFFFAOYSA-N
- 6179-14-2
- (2,5-Dimethylbenzo(b)thien-3-yl)acetic acid
- SCHEMBL17224755
-
- Inchi： 1S/C12H12O2S/c1-7-3-4-11-10(5-7)9(6-12(13)14)8(2)15-11/h3-5H,6H2,1-2H3,(H,13,14)
- InChI Key： PPQSTBXLLLHYPC-UHFFFAOYSA-N
- SMILES： S1C(C)=C(CC(=O)O)C2C=C(C)C=CC1=2
Computed Properties
- Exact Mass: 220.05580079g/mol
- Monoisotopic Mass: 220.05580079g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 15
- Rotatable Bond Count: 2
- Complexity: 254
- 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: 3.2
- Topological Polar Surface Area: 65.5?2
(2,5-Dimethyl-1-benzothien-3-yl)acetic acid Related Literature
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Jingquan Liu,Huiyun Liu,Zhongfan Jia,Volga Bulmus,Thomas P. Davis Chem. Commun., 2008, 6582-6584
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Felix Witte,Philipp Rietsch,Nithiya Nirmalananthan-Budau,Florian Weigert,Jan P. G?tze,Ute Resch-Genger,Siegfried Eigler,Beate Paulus Phys. Chem. Chem. Phys., 2021,23, 17521-17529
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Huifang Yang,Haoran Guo,Peidong Fan,Xinpan Li,Wenlu Ren,Rui Song Nanoscale, 2020,12, 7024-7034
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Hamid Heydari,Mohammad B. Gholivand New J. Chem., 2017,41, 237-244
6179-14-2 ((2,5-Dimethyl-1-benzothien-3-yl)acetic acid) Related Products
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