2-[(4-chlorophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide

C11H14ClNO2S2 — CID 53245410

IUPAC2-[(4-chlorophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide
SMILESO=S1(=O)CCSCCN1Cc1ccc(Cl)cc1
InChIInChI=1S/C11H14ClNO2S2/c12-11-3-1-10(2-4-11)9-13-5-6-16-7-8-17(13,14)15/h1-4H,5-9H2
InChIKeyGZHASHXWXXSMKC-UHFFFAOYSA-N
MW291.82 g/mol
LogP2.22
Rot. Bonds2

About 2-[(4-chlorophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide

2-[(4-chlorophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide (PubChem CID 53245410) has the molecular formula C11H14ClNO2S2 and a molecular weight of 291.82 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide
PubChem CID53245410
Molecular FormulaC11H14ClNO2S2
Molecular Weight291.82 g/mol
Exact Mass291.02
IUPAC Name2-[(4-chlorophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide
SMILESO=S1(=O)CCSCCN1Cc1ccc(Cl)cc1
InChIInChI=1S/C11H14ClNO2S2/c12-11-3-1-10(2-4-11)9-13-5-6-16-7-8-17(13,14)15/h1-4H,5-9H2
InChIKeyGZHASHXWXXSMKC-UHFFFAOYSA-N
XLogP2.22
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.82
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(4-chlorophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide 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 2-[(4-chlorophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide (CID 53245410) is 2-[(4-chlorophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide is O=S1(=O)CCSCCN1Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide?
The InChIKey is GZHASHXWXXSMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO2S2/c12-11-3-1-10(2-4-11)9-13-5-6-16-7-8-17(13,14)15/h1-4H,5-9H2.
What are the key properties of 2-[(4-chlorophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide?
2-[(4-chlorophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide has a molecular weight of 291.82 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-1,5,2-dithiazepane 1,1-dioxide is sourced from PubChem (CID 53245410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).