N-methyl-N-(thian-3-ylmethyl)carbamoyl chloride

C8H14ClNOS — CID 82395503

IUPACN-methyl-N-(thian-3-ylmethyl)carbamoyl chloride
SMILESCN(CC1CCCSC1)C(=O)Cl
InChIInChI=1S/C8H14ClNOS/c1-10(8(9)11)5-7-3-2-4-12-6-7/h7H,2-6H2,1H3
InChIKeyQDUMZYDRJVTCPC-UHFFFAOYSA-N
MW207.73 g/mol
LogP2.42
Rot. Bonds2

About N-methyl-N-(thian-3-ylmethyl)carbamoyl chloride

N-methyl-N-(thian-3-ylmethyl)carbamoyl chloride (PubChem CID 82395503) has the molecular formula C8H14ClNOS and a molecular weight of 207.73 g/mol. Its IUPAC name is N-methyl-N-(thian-3-ylmethyl)carbamoyl chloride.

Molecular Properties

Compound NameN-methyl-N-(thian-3-ylmethyl)carbamoyl chloride
PubChem CID82395503
Molecular FormulaC8H14ClNOS
Molecular Weight207.73 g/mol
Exact Mass207.05
IUPAC NameN-methyl-N-(thian-3-ylmethyl)carbamoyl chloride
SMILESCN(CC1CCCSC1)C(=O)Cl
InChIInChI=1S/C8H14ClNOS/c1-10(8(9)11)5-7-3-2-4-12-6-7/h7H,2-6H2,1H3
InChIKeyQDUMZYDRJVTCPC-UHFFFAOYSA-N
XLogP2.42
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.73
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(thian-3-ylmethyl)carbamoyl chloride?
The IUPAC name of N-methyl-N-(thian-3-ylmethyl)carbamoyl chloride (CID 82395503) is N-methyl-N-(thian-3-ylmethyl)carbamoyl chloride.
What is the SMILES notation for N-methyl-N-(thian-3-ylmethyl)carbamoyl chloride?
The canonical SMILES for N-methyl-N-(thian-3-ylmethyl)carbamoyl chloride is CN(CC1CCCSC1)C(=O)Cl.
What is the InChIKey of N-methyl-N-(thian-3-ylmethyl)carbamoyl chloride?
The InChIKey is QDUMZYDRJVTCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClNOS/c1-10(8(9)11)5-7-3-2-4-12-6-7/h7H,2-6H2,1H3.
What are the key properties of N-methyl-N-(thian-3-ylmethyl)carbamoyl chloride?
N-methyl-N-(thian-3-ylmethyl)carbamoyl chloride has a molecular weight of 207.73 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(thian-3-ylmethyl)carbamoyl chloride is sourced from PubChem (CID 82395503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).