N-methyl-N-(trichloromethylsulfanyl)carbamoyl chloride

C3H3Cl4NOS — CID 13422541

IUPACN-methyl-N-(trichloromethylsulfanyl)carbamoyl chloride
SMILESCN(SC(Cl)(Cl)Cl)C(=O)Cl
InChIInChI=1S/C3H3Cl4NOS/c1-8(2(4)9)10-3(5,6)7/h1H3
InChIKeyVIRNWPPPATVJEC-UHFFFAOYSA-N
MW242.94 g/mol
LogP3.25
Rot. Bonds1

About N-methyl-N-(trichloromethylsulfanyl)carbamoyl chloride

N-methyl-N-(trichloromethylsulfanyl)carbamoyl chloride (PubChem CID 13422541) has the molecular formula C3H3Cl4NOS and a molecular weight of 242.94 g/mol. Its IUPAC name is N-methyl-N-(trichloromethylsulfanyl)carbamoyl chloride.

Molecular Properties

Compound NameN-methyl-N-(trichloromethylsulfanyl)carbamoyl chloride
PubChem CID13422541
Molecular FormulaC3H3Cl4NOS
Molecular Weight242.94 g/mol
Exact Mass240.87
IUPAC NameN-methyl-N-(trichloromethylsulfanyl)carbamoyl chloride
SMILESCN(SC(Cl)(Cl)Cl)C(=O)Cl
InChIInChI=1S/C3H3Cl4NOS/c1-8(2(4)9)10-3(5,6)7/h1H3
InChIKeyVIRNWPPPATVJEC-UHFFFAOYSA-N
XLogP3.25
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.94
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(trichloromethylsulfanyl)carbamoyl chloride?
The IUPAC name of N-methyl-N-(trichloromethylsulfanyl)carbamoyl chloride (CID 13422541) is N-methyl-N-(trichloromethylsulfanyl)carbamoyl chloride.
What is the SMILES notation for N-methyl-N-(trichloromethylsulfanyl)carbamoyl chloride?
The canonical SMILES for N-methyl-N-(trichloromethylsulfanyl)carbamoyl chloride is CN(SC(Cl)(Cl)Cl)C(=O)Cl.
What is the InChIKey of N-methyl-N-(trichloromethylsulfanyl)carbamoyl chloride?
The InChIKey is VIRNWPPPATVJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3Cl4NOS/c1-8(2(4)9)10-3(5,6)7/h1H3.
What are the key properties of N-methyl-N-(trichloromethylsulfanyl)carbamoyl chloride?
N-methyl-N-(trichloromethylsulfanyl)carbamoyl chloride has a molecular weight of 242.94 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(trichloromethylsulfanyl)carbamoyl chloride is sourced from PubChem (CID 13422541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).