S-chloro N-(2-chlorophenyl)-N-methylcarbamothioate

C8H7Cl2NOS — CID 12957837

IUPACS-chloro N-(2-chlorophenyl)-N-methylcarbamothioate
SMILESCN(C(=O)SCl)c1ccccc1Cl
InChIInChI=1S/C8H7Cl2NOS/c1-11(8(12)13-10)7-5-3-2-4-6(7)9/h2-5H,1H3
InChIKeyWEBXYWICGCHUSL-UHFFFAOYSA-N
MW236.12 g/mol
LogP3.78
Rot. Bonds1

About S-chloro N-(2-chlorophenyl)-N-methylcarbamothioate

S-chloro N-(2-chlorophenyl)-N-methylcarbamothioate (PubChem CID 12957837) has the molecular formula C8H7Cl2NOS and a molecular weight of 236.12 g/mol. Its IUPAC name is S-chloro N-(2-chlorophenyl)-N-methylcarbamothioate.

Molecular Properties

Compound NameS-chloro N-(2-chlorophenyl)-N-methylcarbamothioate
PubChem CID12957837
Molecular FormulaC8H7Cl2NOS
Molecular Weight236.12 g/mol
Exact Mass234.96
IUPAC NameS-chloro N-(2-chlorophenyl)-N-methylcarbamothioate
SMILESCN(C(=O)SCl)c1ccccc1Cl
InChIInChI=1S/C8H7Cl2NOS/c1-11(8(12)13-10)7-5-3-2-4-6(7)9/h2-5H,1H3
InChIKeyWEBXYWICGCHUSL-UHFFFAOYSA-N
XLogP3.78
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.12
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-chloro N-(2-chlorophenyl)-N-methylcarbamothioate?
The IUPAC name of S-chloro N-(2-chlorophenyl)-N-methylcarbamothioate (CID 12957837) is S-chloro N-(2-chlorophenyl)-N-methylcarbamothioate.
What is the SMILES notation for S-chloro N-(2-chlorophenyl)-N-methylcarbamothioate?
The canonical SMILES for S-chloro N-(2-chlorophenyl)-N-methylcarbamothioate is CN(C(=O)SCl)c1ccccc1Cl.
What is the InChIKey of S-chloro N-(2-chlorophenyl)-N-methylcarbamothioate?
The InChIKey is WEBXYWICGCHUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7Cl2NOS/c1-11(8(12)13-10)7-5-3-2-4-6(7)9/h2-5H,1H3.
What are the key properties of S-chloro N-(2-chlorophenyl)-N-methylcarbamothioate?
S-chloro N-(2-chlorophenyl)-N-methylcarbamothioate has a molecular weight of 236.12 g/mol, XLogP of 3.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-chloro N-(2-chlorophenyl)-N-methylcarbamothioate is sourced from PubChem (CID 12957837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).