(3S)-1-[2-(3,4-dimethylphenyl)sulfanylethyl]-3-pyrrolidin-1-ylpyrrolidine

C18H28N2S — CID 97006233

IUPAC(3S)-1-[2-(3,4-dimethylphenyl)sulfanylethyl]-3-pyrrolidin-1-ylpyrrolidine
SMILESCc1ccc(SCCN2CC[C@H](N3CCCC3)C2)cc1C
InChIInChI=1S/C18H28N2S/c1-15-5-6-18(13-16(15)2)21-12-11-19-10-7-17(14-19)20-8-3-4-9-20/h5-6,13,17H,3-4,7-12,14H2,1-2H3/t17-/m0/s1
InChIKeyGNUGYQNWSBUILC-KRWDZBQOSA-N
MW304.50 g/mol
LogP3.57
Rot. Bonds5

About (3S)-1-[2-(3,4-dimethylphenyl)sulfanylethyl]-3-pyrrolidin-1-ylpyrrolidine

(3S)-1-[2-(3,4-dimethylphenyl)sulfanylethyl]-3-pyrrolidin-1-ylpyrrolidine (PubChem CID 97006233) has the molecular formula C18H28N2S and a molecular weight of 304.50 g/mol. Its IUPAC name is (3S)-1-[2-(3,4-dimethylphenyl)sulfanylethyl]-3-pyrrolidin-1-ylpyrrolidine.

Molecular Properties

Compound Name(3S)-1-[2-(3,4-dimethylphenyl)sulfanylethyl]-3-pyrrolidin-1-ylpyrrolidine
PubChem CID97006233
Molecular FormulaC18H28N2S
Molecular Weight304.50 g/mol
Exact Mass304.20
IUPAC Name(3S)-1-[2-(3,4-dimethylphenyl)sulfanylethyl]-3-pyrrolidin-1-ylpyrrolidine
SMILESCc1ccc(SCCN2CC[C@H](N3CCCC3)C2)cc1C
InChIInChI=1S/C18H28N2S/c1-15-5-6-18(13-16(15)2)21-12-11-19-10-7-17(14-19)20-8-3-4-9-20/h5-6,13,17H,3-4,7-12,14H2,1-2H3/t17-/m0/s1
InChIKeyGNUGYQNWSBUILC-KRWDZBQOSA-N
XLogP3.57
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.50
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S)-1-[2-(3,4-dimethylphenyl)sulfanylethyl]-3-pyrrolidin-1-ylpyrrolidine 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 (3S)-1-[2-(3,4-dimethylphenyl)sulfanylethyl]-3-pyrrolidin-1-ylpyrrolidine?
The IUPAC name of (3S)-1-[2-(3,4-dimethylphenyl)sulfanylethyl]-3-pyrrolidin-1-ylpyrrolidine (CID 97006233) is (3S)-1-[2-(3,4-dimethylphenyl)sulfanylethyl]-3-pyrrolidin-1-ylpyrrolidine.
What is the SMILES notation for (3S)-1-[2-(3,4-dimethylphenyl)sulfanylethyl]-3-pyrrolidin-1-ylpyrrolidine?
The canonical SMILES for (3S)-1-[2-(3,4-dimethylphenyl)sulfanylethyl]-3-pyrrolidin-1-ylpyrrolidine is Cc1ccc(SCCN2CC[C@H](N3CCCC3)C2)cc1C.
What is the InChIKey of (3S)-1-[2-(3,4-dimethylphenyl)sulfanylethyl]-3-pyrrolidin-1-ylpyrrolidine?
The InChIKey is GNUGYQNWSBUILC-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H28N2S/c1-15-5-6-18(13-16(15)2)21-12-11-19-10-7-17(14-19)20-8-3-4-9-20/h5-6,13,17H,3-4,7-12,14H2,1-2H3/t17-/m0/s1.
What are the key properties of (3S)-1-[2-(3,4-dimethylphenyl)sulfanylethyl]-3-pyrrolidin-1-ylpyrrolidine?
(3S)-1-[2-(3,4-dimethylphenyl)sulfanylethyl]-3-pyrrolidin-1-ylpyrrolidine has a molecular weight of 304.50 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(3,4-dimethylphenyl)sulfanylethyl]-3-pyrrolidin-1-ylpyrrolidine is sourced from PubChem (CID 97006233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).