3-chloro-1-(6-methyl-1,4-thiazepan-4-yl)propan-1-one

C9H16ClNOS — CID 131071380

IUPAC3-chloro-1-(6-methyl-1,4-thiazepan-4-yl)propan-1-one
SMILESCC1CSCCN(C(=O)CCCl)C1
InChIInChI=1S/C9H16ClNOS/c1-8-6-11(4-5-13-7-8)9(12)2-3-10/h8H,2-7H2,1H3
InChIKeyCQXWGMWYVXYTKZ-UHFFFAOYSA-N
MW221.75 g/mol
LogP1.83
Rot. Bonds2

About 3-chloro-1-(6-methyl-1,4-thiazepan-4-yl)propan-1-one

3-chloro-1-(6-methyl-1,4-thiazepan-4-yl)propan-1-one (PubChem CID 131071380) has the molecular formula C9H16ClNOS and a molecular weight of 221.75 g/mol. Its IUPAC name is 3-chloro-1-(6-methyl-1,4-thiazepan-4-yl)propan-1-one.

Molecular Properties

Compound Name3-chloro-1-(6-methyl-1,4-thiazepan-4-yl)propan-1-one
PubChem CID131071380
Molecular FormulaC9H16ClNOS
Molecular Weight221.75 g/mol
Exact Mass221.06
IUPAC Name3-chloro-1-(6-methyl-1,4-thiazepan-4-yl)propan-1-one
SMILESCC1CSCCN(C(=O)CCCl)C1
InChIInChI=1S/C9H16ClNOS/c1-8-6-11(4-5-13-7-8)9(12)2-3-10/h8H,2-7H2,1H3
InChIKeyCQXWGMWYVXYTKZ-UHFFFAOYSA-N
XLogP1.83
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.75
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(6-methyl-1,4-thiazepan-4-yl)propan-1-one?
The IUPAC name of 3-chloro-1-(6-methyl-1,4-thiazepan-4-yl)propan-1-one (CID 131071380) is 3-chloro-1-(6-methyl-1,4-thiazepan-4-yl)propan-1-one.
What is the SMILES notation for 3-chloro-1-(6-methyl-1,4-thiazepan-4-yl)propan-1-one?
The canonical SMILES for 3-chloro-1-(6-methyl-1,4-thiazepan-4-yl)propan-1-one is CC1CSCCN(C(=O)CCCl)C1.
What is the InChIKey of 3-chloro-1-(6-methyl-1,4-thiazepan-4-yl)propan-1-one?
The InChIKey is CQXWGMWYVXYTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNOS/c1-8-6-11(4-5-13-7-8)9(12)2-3-10/h8H,2-7H2,1H3.
What are the key properties of 3-chloro-1-(6-methyl-1,4-thiazepan-4-yl)propan-1-one?
3-chloro-1-(6-methyl-1,4-thiazepan-4-yl)propan-1-one has a molecular weight of 221.75 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(6-methyl-1,4-thiazepan-4-yl)propan-1-one is sourced from PubChem (CID 131071380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).