N-[chloro(sulfanyl)methyl]carbamoyl chloride

C2H3Cl2NOS — CID 56996415

IUPACN-[chloro(sulfanyl)methyl]carbamoyl chloride
SMILESO=C(Cl)NC(S)Cl
InChIInChI=1S/C2H3Cl2NOS/c3-1(6)5-2(4)7/h2,7H,(H,5,6)
InChIKeyJKAXACIPJROZPH-UHFFFAOYSA-N
MW160.03 g/mol
LogP1.39
Rot. Bonds1

About N-[chloro(sulfanyl)methyl]carbamoyl chloride

N-[chloro(sulfanyl)methyl]carbamoyl chloride (PubChem CID 56996415) has the molecular formula C2H3Cl2NOS and a molecular weight of 160.03 g/mol. Its IUPAC name is N-[chloro(sulfanyl)methyl]carbamoyl chloride.

Molecular Properties

Compound NameN-[chloro(sulfanyl)methyl]carbamoyl chloride
PubChem CID56996415
Molecular FormulaC2H3Cl2NOS
Molecular Weight160.03 g/mol
Exact Mass158.93
IUPAC NameN-[chloro(sulfanyl)methyl]carbamoyl chloride
SMILESO=C(Cl)NC(S)Cl
InChIInChI=1S/C2H3Cl2NOS/c3-1(6)5-2(4)7/h2,7H,(H,5,6)
InChIKeyJKAXACIPJROZPH-UHFFFAOYSA-N
XLogP1.39
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.03
LogP ≤ 51.39
H-Bond Donors ≤ 52
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[chloro(sulfanyl)methyl]carbamoyl chloride?
The IUPAC name of N-[chloro(sulfanyl)methyl]carbamoyl chloride (CID 56996415) is N-[chloro(sulfanyl)methyl]carbamoyl chloride.
What is the SMILES notation for N-[chloro(sulfanyl)methyl]carbamoyl chloride?
The canonical SMILES for N-[chloro(sulfanyl)methyl]carbamoyl chloride is O=C(Cl)NC(S)Cl.
What is the InChIKey of N-[chloro(sulfanyl)methyl]carbamoyl chloride?
The InChIKey is JKAXACIPJROZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3Cl2NOS/c3-1(6)5-2(4)7/h2,7H,(H,5,6).
What are the key properties of N-[chloro(sulfanyl)methyl]carbamoyl chloride?
N-[chloro(sulfanyl)methyl]carbamoyl chloride has a molecular weight of 160.03 g/mol, XLogP of 1.39, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[chloro(sulfanyl)methyl]carbamoyl chloride is sourced from PubChem (CID 56996415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).