(1S)-2-(2,6-dimethylphenyl)sulfanyl-1-phenylethanamine

C16H19NS — CID 44593076

IUPAC(1S)-2-(2,6-dimethylphenyl)sulfanyl-1-phenylethanamine
SMILESCc1cccc(C)c1SC[C@@H](N)c1ccccc1
InChIInChI=1S/C16H19NS/c1-12-7-6-8-13(2)16(12)18-11-15(17)14-9-4-3-5-10-14/h3-10,15H,11,17H2,1-2H3/t15-/m1/s1
InChIKeyGYWGQEQEHSQUQC-OAHLLOKOSA-N
MW257.40 g/mol
LogP4.10
Rot. Bonds4

About (1S)-2-(2,6-dimethylphenyl)sulfanyl-1-phenylethanamine

(1S)-2-(2,6-dimethylphenyl)sulfanyl-1-phenylethanamine (PubChem CID 44593076) has the molecular formula C16H19NS and a molecular weight of 257.40 g/mol. Its IUPAC name is (1S)-2-(2,6-dimethylphenyl)sulfanyl-1-phenylethanamine.

Molecular Properties

Compound Name(1S)-2-(2,6-dimethylphenyl)sulfanyl-1-phenylethanamine
PubChem CID44593076
Molecular FormulaC16H19NS
Molecular Weight257.40 g/mol
Exact Mass257.12
IUPAC Name(1S)-2-(2,6-dimethylphenyl)sulfanyl-1-phenylethanamine
SMILESCc1cccc(C)c1SC[C@@H](N)c1ccccc1
InChIInChI=1S/C16H19NS/c1-12-7-6-8-13(2)16(12)18-11-15(17)14-9-4-3-5-10-14/h3-10,15H,11,17H2,1-2H3/t15-/m1/s1
InChIKeyGYWGQEQEHSQUQC-OAHLLOKOSA-N
XLogP4.10
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1S)-2-(2,6-dimethylphenyl)sulfanyl-1-phenylethanamine 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 (1S)-2-(2,6-dimethylphenyl)sulfanyl-1-phenylethanamine?
The IUPAC name of (1S)-2-(2,6-dimethylphenyl)sulfanyl-1-phenylethanamine (CID 44593076) is (1S)-2-(2,6-dimethylphenyl)sulfanyl-1-phenylethanamine.
What is the SMILES notation for (1S)-2-(2,6-dimethylphenyl)sulfanyl-1-phenylethanamine?
The canonical SMILES for (1S)-2-(2,6-dimethylphenyl)sulfanyl-1-phenylethanamine is Cc1cccc(C)c1SC[C@@H](N)c1ccccc1.
What is the InChIKey of (1S)-2-(2,6-dimethylphenyl)sulfanyl-1-phenylethanamine?
The InChIKey is GYWGQEQEHSQUQC-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H19NS/c1-12-7-6-8-13(2)16(12)18-11-15(17)14-9-4-3-5-10-14/h3-10,15H,11,17H2,1-2H3/t15-/m1/s1.
What are the key properties of (1S)-2-(2,6-dimethylphenyl)sulfanyl-1-phenylethanamine?
(1S)-2-(2,6-dimethylphenyl)sulfanyl-1-phenylethanamine has a molecular weight of 257.40 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(2,6-dimethylphenyl)sulfanyl-1-phenylethanamine is sourced from PubChem (CID 44593076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).