4-[(E)-3-chloroprop-2-enyl]-5-methyl-1,4-thiazepane 1-oxide

C9H16ClNOS — CID 131232145

IUPAC4-[(E)-3-chloroprop-2-enyl]-5-methyl-1,4-thiazepane 1-oxide
SMILESCC1CCS(=O)CCN1C/C=C/Cl
InChIInChI=1S/C9H16ClNOS/c1-9-3-7-13(12)8-6-11(9)5-2-4-10/h2,4,9H,3,5-8H2,1H3/b4-2+
InChIKeyZTPYUPWFJVOYMZ-DUXPYHPUSA-N
MW221.75 g/mol
LogP1.58
Rot. Bonds2

About 4-[(E)-3-chloroprop-2-enyl]-5-methyl-1,4-thiazepane 1-oxide

4-[(E)-3-chloroprop-2-enyl]-5-methyl-1,4-thiazepane 1-oxide (PubChem CID 131232145) has the molecular formula C9H16ClNOS and a molecular weight of 221.75 g/mol. Its IUPAC name is 4-[(E)-3-chloroprop-2-enyl]-5-methyl-1,4-thiazepane 1-oxide.

Molecular Properties

Compound Name4-[(E)-3-chloroprop-2-enyl]-5-methyl-1,4-thiazepane 1-oxide
PubChem CID131232145
Molecular FormulaC9H16ClNOS
Molecular Weight221.75 g/mol
Exact Mass221.06
IUPAC Name4-[(E)-3-chloroprop-2-enyl]-5-methyl-1,4-thiazepane 1-oxide
SMILESCC1CCS(=O)CCN1C/C=C/Cl
InChIInChI=1S/C9H16ClNOS/c1-9-3-7-13(12)8-6-11(9)5-2-4-10/h2,4,9H,3,5-8H2,1H3/b4-2+
InChIKeyZTPYUPWFJVOYMZ-DUXPYHPUSA-N
XLogP1.58
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 ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-[(E)-3-chloroprop-2-enyl]-5-methyl-1,4-thiazepane 1-oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-chloroprop-2-enyl]-5-methyl-1,4-thiazepane 1-oxide?
The IUPAC name of 4-[(E)-3-chloroprop-2-enyl]-5-methyl-1,4-thiazepane 1-oxide (CID 131232145) is 4-[(E)-3-chloroprop-2-enyl]-5-methyl-1,4-thiazepane 1-oxide.
What is the SMILES notation for 4-[(E)-3-chloroprop-2-enyl]-5-methyl-1,4-thiazepane 1-oxide?
The canonical SMILES for 4-[(E)-3-chloroprop-2-enyl]-5-methyl-1,4-thiazepane 1-oxide is CC1CCS(=O)CCN1C/C=C/Cl.
What is the InChIKey of 4-[(E)-3-chloroprop-2-enyl]-5-methyl-1,4-thiazepane 1-oxide?
The InChIKey is ZTPYUPWFJVOYMZ-DUXPYHPUSA-N. The full InChI is InChI=1S/C9H16ClNOS/c1-9-3-7-13(12)8-6-11(9)5-2-4-10/h2,4,9H,3,5-8H2,1H3/b4-2+.
What are the key properties of 4-[(E)-3-chloroprop-2-enyl]-5-methyl-1,4-thiazepane 1-oxide?
4-[(E)-3-chloroprop-2-enyl]-5-methyl-1,4-thiazepane 1-oxide has a molecular weight of 221.75 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-chloroprop-2-enyl]-5-methyl-1,4-thiazepane 1-oxide is sourced from PubChem (CID 131232145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).