1-(3-chlorophenyl)sulfanyl-3-methylhexan-2-amine

C13H20ClNS — CID 107896590

IUPAC1-(3-chlorophenyl)sulfanyl-3-methylhexan-2-amine
SMILESCCCC(C)C(N)CSc1cccc(Cl)c1
InChIInChI=1S/C13H20ClNS/c1-3-5-10(2)13(15)9-16-12-7-4-6-11(14)8-12/h4,6-8,10,13H,3,5,9,15H2,1-2H3
InChIKeyRDEHEQWFYAJHIA-UHFFFAOYSA-N
MW257.83 g/mol
LogP4.20
Rot. Bonds6

About 1-(3-chlorophenyl)sulfanyl-3-methylhexan-2-amine

1-(3-chlorophenyl)sulfanyl-3-methylhexan-2-amine (PubChem CID 107896590) has the molecular formula C13H20ClNS and a molecular weight of 257.83 g/mol. Its IUPAC name is 1-(3-chlorophenyl)sulfanyl-3-methylhexan-2-amine.

Molecular Properties

Compound Name1-(3-chlorophenyl)sulfanyl-3-methylhexan-2-amine
PubChem CID107896590
Molecular FormulaC13H20ClNS
Molecular Weight257.83 g/mol
Exact Mass257.10
IUPAC Name1-(3-chlorophenyl)sulfanyl-3-methylhexan-2-amine
SMILESCCCC(C)C(N)CSc1cccc(Cl)c1
InChIInChI=1S/C13H20ClNS/c1-3-5-10(2)13(15)9-16-12-7-4-6-11(14)8-12/h4,6-8,10,13H,3,5,9,15H2,1-2H3
InChIKeyRDEHEQWFYAJHIA-UHFFFAOYSA-N
XLogP4.20
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.83
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(3-chlorophenyl)sulfanyl-3-methylhexan-2-amine 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 1-(3-chlorophenyl)sulfanyl-3-methylhexan-2-amine?
The IUPAC name of 1-(3-chlorophenyl)sulfanyl-3-methylhexan-2-amine (CID 107896590) is 1-(3-chlorophenyl)sulfanyl-3-methylhexan-2-amine.
What is the SMILES notation for 1-(3-chlorophenyl)sulfanyl-3-methylhexan-2-amine?
The canonical SMILES for 1-(3-chlorophenyl)sulfanyl-3-methylhexan-2-amine is CCCC(C)C(N)CSc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)sulfanyl-3-methylhexan-2-amine?
The InChIKey is RDEHEQWFYAJHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNS/c1-3-5-10(2)13(15)9-16-12-7-4-6-11(14)8-12/h4,6-8,10,13H,3,5,9,15H2,1-2H3.
What are the key properties of 1-(3-chlorophenyl)sulfanyl-3-methylhexan-2-amine?
1-(3-chlorophenyl)sulfanyl-3-methylhexan-2-amine has a molecular weight of 257.83 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)sulfanyl-3-methylhexan-2-amine is sourced from PubChem (CID 107896590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).