2-(4-chlorophenyl)sulfanyl-N,N-diethylethanamine

C12H18ClNS — CID 26171

IUPAC2-(4-chlorophenyl)sulfanyl-N,N-diethylethanamine
SMILESCCN(CC)CCSc1ccc(Cl)cc1
InChIInChI=1S/C12H18ClNS/c1-3-14(4-2)9-10-15-12-7-5-11(13)6-8-12/h5-8H,3-4,9-10H2,1-2H3
InChIKeyXGTCHKSZCHPKBU-UHFFFAOYSA-N
MW243.80 g/mol
LogP3.77
Rot. Bonds6

About 2-(4-chlorophenyl)sulfanyl-N,N-diethylethanamine

2-(4-chlorophenyl)sulfanyl-N,N-diethylethanamine (PubChem CID 26171) has the molecular formula C12H18ClNS and a molecular weight of 243.80 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N,N-diethylethanamine.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-N,N-diethylethanamine
PubChem CID26171
Molecular FormulaC12H18ClNS
Molecular Weight243.80 g/mol
Exact Mass243.08
IUPAC Name2-(4-chlorophenyl)sulfanyl-N,N-diethylethanamine
SMILESCCN(CC)CCSc1ccc(Cl)cc1
InChIInChI=1S/C12H18ClNS/c1-3-14(4-2)9-10-15-12-7-5-11(13)6-8-12/h5-8H,3-4,9-10H2,1-2H3
InChIKeyXGTCHKSZCHPKBU-UHFFFAOYSA-N
XLogP3.77
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.80
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(4-chlorophenyl)sulfanyl-N,N-diethylethanamine 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)sulfanyl-N,N-diethylethanamine?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N,N-diethylethanamine (CID 26171) is 2-(4-chlorophenyl)sulfanyl-N,N-diethylethanamine.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-N,N-diethylethanamine?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N,N-diethylethanamine is CCN(CC)CCSc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-N,N-diethylethanamine?
The InChIKey is XGTCHKSZCHPKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNS/c1-3-14(4-2)9-10-15-12-7-5-11(13)6-8-12/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of 2-(4-chlorophenyl)sulfanyl-N,N-diethylethanamine?
2-(4-chlorophenyl)sulfanyl-N,N-diethylethanamine has a molecular weight of 243.80 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-N,N-diethylethanamine is sourced from PubChem (CID 26171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).