methyl 4-chlorobutanedithioate

C5H9ClS2 — CID 55302963

IUPACmethyl 4-chlorobutanedithioate
SMILESCSC(=S)CCCCl
InChIInChI=1S/C5H9ClS2/c1-8-5(7)3-2-4-6/h2-4H2,1H3
InChIKeyRSVGGCLCFNLHIB-UHFFFAOYSA-N
MW168.71 g/mol
LogP2.70
Rot. Bonds3

About methyl 4-chlorobutanedithioate

methyl 4-chlorobutanedithioate (PubChem CID 55302963) has the molecular formula C5H9ClS2 and a molecular weight of 168.71 g/mol. Its IUPAC name is methyl 4-chlorobutanedithioate.

Molecular Properties

Compound Namemethyl 4-chlorobutanedithioate
PubChem CID55302963
Molecular FormulaC5H9ClS2
Molecular Weight168.71 g/mol
Exact Mass167.98
IUPAC Namemethyl 4-chlorobutanedithioate
SMILESCSC(=S)CCCCl
InChIInChI=1S/C5H9ClS2/c1-8-5(7)3-2-4-6/h2-4H2,1H3
InChIKeyRSVGGCLCFNLHIB-UHFFFAOYSA-N
XLogP2.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.71
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 4-chlorobutanedithioate 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 methyl 4-chlorobutanedithioate?
The IUPAC name of methyl 4-chlorobutanedithioate (CID 55302963) is methyl 4-chlorobutanedithioate.
What is the SMILES notation for methyl 4-chlorobutanedithioate?
The canonical SMILES for methyl 4-chlorobutanedithioate is CSC(=S)CCCCl.
What is the InChIKey of methyl 4-chlorobutanedithioate?
The InChIKey is RSVGGCLCFNLHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9ClS2/c1-8-5(7)3-2-4-6/h2-4H2,1H3.
What are the key properties of methyl 4-chlorobutanedithioate?
methyl 4-chlorobutanedithioate has a molecular weight of 168.71 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chlorobutanedithioate is sourced from PubChem (CID 55302963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).