Cas no 6304-78-5 ( )
structure
Product Name:
CAS No:6304-78-5
MF:C10H14ClNO2S
MW:247.74166059494
CID:958606
PubChem ID:54605496
Update Time:2025-04-19
Chemical and Physical Properties
Names and Identifiers
-
- 2-amino-3-benzylsulfanylpropanoic acid,hydrochloride
- 3-benzylspinacine dihydrochloride
- 3-benzylsulfanyl-2R-aminopropionic acid hydrochloride
- SCHEMBL6467919
- 6304-78-5
- CHEMBL1975906
- NSC43125
- NSC-43125
-
-
- Inchi： 1S/C10H13NO2S.ClH/c11-9(10(12)13)7-14-6-8-4-2-1-3-5-8;/h1-5,9H,6-7,11H2,(H,12,13);1H
- InChI Key： GPSDMSOGJZNLFX-UHFFFAOYSA-N
- SMILES： Cl.S(CC1C=CC=CC=1)CC(C(=O)O)N
Computed Properties
- Exact Mass: 247.04300
- Monoisotopic Mass: 247.0433776g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 15
- Rotatable Bond Count: 5
- Complexity: 181
- Covalently-Bonded Unit Count: 2
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 88.6?2
Experimental Properties
- PSA: 88.62000
- LogP: 2.83400
Related Literature
-
Huading Zhang,Lee R. Moore,Maciej Zborowski,P. Stephen Williams,Shlomo Margel,Jeffrey J. Chalmers Analyst, 2005,130, 514-527
-
Shun-Ze Zhan,Mian Li,Xiao-Ping Zhou,Dan Li,Seik Weng Ng RSC Adv., 2011,1, 1457-1459
-
Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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