4-[2-(chloromethyl)prop-2-enyl]-1,4-thiazepane 1-oxide

C9H16ClNOS — CID 130638974

IUPAC4-[2-(chloromethyl)prop-2-enyl]-1,4-thiazepane 1-oxide
SMILESC=C(CCl)CN1CCCS(=O)CC1
InChIInChI=1S/C9H16ClNOS/c1-9(7-10)8-11-3-2-5-13(12)6-4-11/h1-8H2
InChIKeyVQCHHQXREYWVOW-UHFFFAOYSA-N
MW221.75 g/mol
LogP1.24
Rot. Bonds3

About 4-[2-(chloromethyl)prop-2-enyl]-1,4-thiazepane 1-oxide

4-[2-(chloromethyl)prop-2-enyl]-1,4-thiazepane 1-oxide (PubChem CID 130638974) has the molecular formula C9H16ClNOS and a molecular weight of 221.75 g/mol. Its IUPAC name is 4-[2-(chloromethyl)prop-2-enyl]-1,4-thiazepane 1-oxide.

Molecular Properties

Compound Name4-[2-(chloromethyl)prop-2-enyl]-1,4-thiazepane 1-oxide
PubChem CID130638974
Molecular FormulaC9H16ClNOS
Molecular Weight221.75 g/mol
Exact Mass221.06
IUPAC Name4-[2-(chloromethyl)prop-2-enyl]-1,4-thiazepane 1-oxide
SMILESC=C(CCl)CN1CCCS(=O)CC1
InChIInChI=1S/C9H16ClNOS/c1-9(7-10)8-11-3-2-5-13(12)6-4-11/h1-8H2
InChIKeyVQCHHQXREYWVOW-UHFFFAOYSA-N
XLogP1.24
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.75
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[2-(chloromethyl)prop-2-enyl]-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

Related Compounds

4-[2-(Chloromethyl)prop-2-enyl]-1,4-thiazepane
CID 103067697
4-[2-(Chloromethyl)prop-2-enyl]-1,4-thiazepane 1,1-dioxide
CID 105563284
4-[2-(Chloromethyl)prop-2-enyl]-7,7-dimethyl-1,4-thiazepane
CID 107458333
4-(3-Chloropropyl)-1,4-thiazepane 1-oxide
CID 130644856
4-[2-(Chloromethyl)prop-2-enyl]-7,7-dimethyl-1,4-thiazepane 1-oxide
CID 130679650
4-[2-(Chloromethyl)prop-2-enyl]-6-methyl-1,4-thiazepane
CID 130834706
4-[(E)-3-chloroprop-2-enyl]-5-methyl-1,4-thiazepane 1-oxide
CID 131232145
4-[(E)-4-chlorobut-2-enyl]-7,7-dimethyl-1,4-thiazepane 1-oxide
CID 131237496
4-[(E)-3-chloroprop-2-enyl]-6-methyl-1,4-thiazepane 1-oxide
CID 131246185

Frequently Asked Questions

What is the IUPAC name of 4-[2-(chloromethyl)prop-2-enyl]-1,4-thiazepane 1-oxide?
The IUPAC name of 4-[2-(chloromethyl)prop-2-enyl]-1,4-thiazepane 1-oxide (CID 130638974) is 4-[2-(chloromethyl)prop-2-enyl]-1,4-thiazepane 1-oxide.
What is the SMILES notation for 4-[2-(chloromethyl)prop-2-enyl]-1,4-thiazepane 1-oxide?
The canonical SMILES for 4-[2-(chloromethyl)prop-2-enyl]-1,4-thiazepane 1-oxide is C=C(CCl)CN1CCCS(=O)CC1.
What is the InChIKey of 4-[2-(chloromethyl)prop-2-enyl]-1,4-thiazepane 1-oxide?
The InChIKey is VQCHHQXREYWVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNOS/c1-9(7-10)8-11-3-2-5-13(12)6-4-11/h1-8H2.
What are the key properties of 4-[2-(chloromethyl)prop-2-enyl]-1,4-thiazepane 1-oxide?
4-[2-(chloromethyl)prop-2-enyl]-1,4-thiazepane 1-oxide has a molecular weight of 221.75 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(chloromethyl)prop-2-enyl]-1,4-thiazepane 1-oxide is sourced from PubChem (CID 130638974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).