S-methyl 2-amino-5-chlorobenzenecarbothioate

C8H8ClNOS — CID 134117277

IUPACS-methyl 2-amino-5-chlorobenzenecarbothioate
SMILESCSC(=O)c1cc(Cl)ccc1N
InChIInChI=1S/C8H8ClNOS/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4H,10H2,1H3
InChIKeyXVZJJGFZNBBPIQ-UHFFFAOYSA-N
MW201.68 g/mol
LogP2.43
Rot. Bonds1

About S-methyl 2-amino-5-chlorobenzenecarbothioate

S-methyl 2-amino-5-chlorobenzenecarbothioate (PubChem CID 134117277) has the molecular formula C8H8ClNOS and a molecular weight of 201.68 g/mol. Its IUPAC name is S-methyl 2-amino-5-chlorobenzenecarbothioate.

Molecular Properties

Compound NameS-methyl 2-amino-5-chlorobenzenecarbothioate
PubChem CID134117277
Molecular FormulaC8H8ClNOS
Molecular Weight201.68 g/mol
Exact Mass201.00
IUPAC NameS-methyl 2-amino-5-chlorobenzenecarbothioate
SMILESCSC(=O)c1cc(Cl)ccc1N
InChIInChI=1S/C8H8ClNOS/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4H,10H2,1H3
InChIKeyXVZJJGFZNBBPIQ-UHFFFAOYSA-N
XLogP2.43
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.68
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-propan-2-yl 2-amino-5-chlorobenzenecarbothioate
CID 134123075
2-amino-5-chloro-N-(4-chlorophenyl)benzamide
CID 4186019
(2-amino-5-chlorophenyl)-(2-chlorophenyl)methanone
CID 18069
(2-amino-5-chlorophenyl)-(4-fluoro-2,6-dimethylphenyl)methanone
CID 106880126
2-amino-5-chloro-N-(4-methylphenyl)benzamide
CID 6481532
3-amino-1-(2-amino-5-chlorophenyl)butan-1-one
CID 105466420
2-amino-5-chloro-N-(diaminomethylidene)benzamide
CID 11806026
(2-amino-5-chlorophenyl)-(2-chlorophenyl)methanone;hydrochloride
CID 23355179
2-amino-5-chloro-N-(4-propan-2-ylphenyl)benzamide
CID 6481533
(2-amino-5-chlorophenyl)-(4-ethylphenyl)methanone
CID 59654986
2-amino-5-chloro-N-(4-fluorophenyl)benzamide
CID 6481536
2-amino-5-chloro-N-pyridin-4-ylbenzamide
CID 16770582

Frequently Asked Questions

What is the IUPAC name of S-methyl 2-amino-5-chlorobenzenecarbothioate?
The IUPAC name of S-methyl 2-amino-5-chlorobenzenecarbothioate (CID 134117277) is S-methyl 2-amino-5-chlorobenzenecarbothioate.
What is the SMILES notation for S-methyl 2-amino-5-chlorobenzenecarbothioate?
The canonical SMILES for S-methyl 2-amino-5-chlorobenzenecarbothioate is CSC(=O)c1cc(Cl)ccc1N.
What is the InChIKey of S-methyl 2-amino-5-chlorobenzenecarbothioate?
The InChIKey is XVZJJGFZNBBPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNOS/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4H,10H2,1H3.
What are the key properties of S-methyl 2-amino-5-chlorobenzenecarbothioate?
S-methyl 2-amino-5-chlorobenzenecarbothioate has a molecular weight of 201.68 g/mol, XLogP of 2.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 2-amino-5-chlorobenzenecarbothioate is sourced from PubChem (CID 134117277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).