(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

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Related Compounds

1-[2-(3,4-dimethylphenyl)sulfanylethyl]piperidine-4-carboxylic acid;hydrochloride
CID 119907692
1-[1-(2-phenylsulfanylethyl)pyrrolidin-3-yl]piperidin-4-amine
CID 80553364
2-methyl-4-(2-piperidin-1-ylethylsulfanyl)aniline
CID 79148741
4-[2-(3,4-dimethylphenyl)sulfanylethyl]-1,4-diazepane-1-carboxamide
CID 75386139
N-cyclopropyl-2-[4-[2-(3,4-dimethylphenyl)sulfanylethyl]piperazin-1-yl]-2-oxoacetamide
CID 55922942
N-methyl-1-[2-(4-methylphenyl)sulfanylethyl]pyrrolidin-3-amine
CID 113282005
4-[4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)butan-2-yl]aniline
CID 104501664
4-fluoro-N-[2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethyl]aniline
CID 63167577
2-(3-piperidin-1-ylpyrrolidin-1-yl)ethanamine
CID 45157083
1-[1-(3-methylbutyl)pyrrolidin-3-yl]piperidine
CID 155151188
3-(3,4-dimethylphenyl)sulfanyl-1-(4-hydroxy-3-methylpiperidin-1-yl)propan-1-one
CID 114679790
1,2-dimethyl-4-propylsulfanylbenzene
CID 130694880

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).