S-(2-chloro-3-methoxyphenyl) N,N-dimethylcarbamothioate

C10H12ClNO2S — CID 13290188

IUPACS-(2-chloro-3-methoxyphenyl) N,N-dimethylcarbamothioate
SMILESCOc1cccc(SC(=O)N(C)C)c1Cl
InChIInChI=1S/C10H12ClNO2S/c1-12(2)10(13)15-8-6-4-5-7(14-3)9(8)11/h4-6H,1-3H3
InChIKeyGWKJTOSJEQDVAK-UHFFFAOYSA-N
MW245.73 g/mol
LogP3.12
Rot. Bonds2

About S-(2-chloro-3-methoxyphenyl) N,N-dimethylcarbamothioate

S-(2-chloro-3-methoxyphenyl) N,N-dimethylcarbamothioate (PubChem CID 13290188) has the molecular formula C10H12ClNO2S and a molecular weight of 245.73 g/mol. Its IUPAC name is S-(2-chloro-3-methoxyphenyl) N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-(2-chloro-3-methoxyphenyl) N,N-dimethylcarbamothioate
PubChem CID13290188
Molecular FormulaC10H12ClNO2S
Molecular Weight245.73 g/mol
Exact Mass245.03
IUPAC NameS-(2-chloro-3-methoxyphenyl) N,N-dimethylcarbamothioate
SMILESCOc1cccc(SC(=O)N(C)C)c1Cl
InChIInChI=1S/C10H12ClNO2S/c1-12(2)10(13)15-8-6-4-5-7(14-3)9(8)11/h4-6H,1-3H3
InChIKeyGWKJTOSJEQDVAK-UHFFFAOYSA-N
XLogP3.12
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.73
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(2-chloro-3-methoxyphenyl) N,N-dimethylcarbamothioate?
The IUPAC name of S-(2-chloro-3-methoxyphenyl) N,N-dimethylcarbamothioate (CID 13290188) is S-(2-chloro-3-methoxyphenyl) N,N-dimethylcarbamothioate.
What is the SMILES notation for S-(2-chloro-3-methoxyphenyl) N,N-dimethylcarbamothioate?
The canonical SMILES for S-(2-chloro-3-methoxyphenyl) N,N-dimethylcarbamothioate is COc1cccc(SC(=O)N(C)C)c1Cl.
What is the InChIKey of S-(2-chloro-3-methoxyphenyl) N,N-dimethylcarbamothioate?
The InChIKey is GWKJTOSJEQDVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO2S/c1-12(2)10(13)15-8-6-4-5-7(14-3)9(8)11/h4-6H,1-3H3.
What are the key properties of S-(2-chloro-3-methoxyphenyl) N,N-dimethylcarbamothioate?
S-(2-chloro-3-methoxyphenyl) N,N-dimethylcarbamothioate has a molecular weight of 245.73 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-chloro-3-methoxyphenyl) N,N-dimethylcarbamothioate is sourced from PubChem (CID 13290188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).