(2R)-4-[(2S)-2,5-dimethylpyrrolidin-1-yl]-1-phenylsulfanylbutan-2-amine

C16H26N2S — CID 67251233

IUPAC(2R)-4-[(2S)-2,5-dimethylpyrrolidin-1-yl]-1-phenylsulfanylbutan-2-amine
SMILESCC1CC[C@H](C)N1CC[C@@H](N)CSc1ccccc1
InChIInChI=1S/C16H26N2S/c1-13-8-9-14(2)18(13)11-10-15(17)12-19-16-6-4-3-5-7-16/h3-7,13-15H,8-12,17H2,1-2H3/t13-,14?,15+/m0/s1
InChIKeyIIEVHHUETNVTKP-ZHDDOTHNSA-N
MW278.46 g/mol
LogP3.37
Rot. Bonds6

About (2R)-4-[(2S)-2,5-dimethylpyrrolidin-1-yl]-1-phenylsulfanylbutan-2-amine

(2R)-4-[(2S)-2,5-dimethylpyrrolidin-1-yl]-1-phenylsulfanylbutan-2-amine (PubChem CID 67251233) has the molecular formula C16H26N2S and a molecular weight of 278.46 g/mol. Its IUPAC name is (2R)-4-[(2S)-2,5-dimethylpyrrolidin-1-yl]-1-phenylsulfanylbutan-2-amine.

Molecular Properties

Compound Name(2R)-4-[(2S)-2,5-dimethylpyrrolidin-1-yl]-1-phenylsulfanylbutan-2-amine
PubChem CID67251233
Molecular FormulaC16H26N2S
Molecular Weight278.46 g/mol
Exact Mass278.18
IUPAC Name(2R)-4-[(2S)-2,5-dimethylpyrrolidin-1-yl]-1-phenylsulfanylbutan-2-amine
SMILESCC1CC[C@H](C)N1CC[C@@H](N)CSc1ccccc1
InChIInChI=1S/C16H26N2S/c1-13-8-9-14(2)18(13)11-10-15(17)12-19-16-6-4-3-5-7-16/h3-7,13-15H,8-12,17H2,1-2H3/t13-,14?,15+/m0/s1
InChIKeyIIEVHHUETNVTKP-ZHDDOTHNSA-N
XLogP3.37
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.46
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(2S)-2,5-dimethylpyrrolidin-1-yl]-1-phenylsulfanylbutan-2-amine?
The IUPAC name of (2R)-4-[(2S)-2,5-dimethylpyrrolidin-1-yl]-1-phenylsulfanylbutan-2-amine (CID 67251233) is (2R)-4-[(2S)-2,5-dimethylpyrrolidin-1-yl]-1-phenylsulfanylbutan-2-amine.
What is the SMILES notation for (2R)-4-[(2S)-2,5-dimethylpyrrolidin-1-yl]-1-phenylsulfanylbutan-2-amine?
The canonical SMILES for (2R)-4-[(2S)-2,5-dimethylpyrrolidin-1-yl]-1-phenylsulfanylbutan-2-amine is CC1CC[C@H](C)N1CC[C@@H](N)CSc1ccccc1.
What is the InChIKey of (2R)-4-[(2S)-2,5-dimethylpyrrolidin-1-yl]-1-phenylsulfanylbutan-2-amine?
The InChIKey is IIEVHHUETNVTKP-ZHDDOTHNSA-N. The full InChI is InChI=1S/C16H26N2S/c1-13-8-9-14(2)18(13)11-10-15(17)12-19-16-6-4-3-5-7-16/h3-7,13-15H,8-12,17H2,1-2H3/t13-,14?,15+/m0/s1.
What are the key properties of (2R)-4-[(2S)-2,5-dimethylpyrrolidin-1-yl]-1-phenylsulfanylbutan-2-amine?
(2R)-4-[(2S)-2,5-dimethylpyrrolidin-1-yl]-1-phenylsulfanylbutan-2-amine has a molecular weight of 278.46 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[(2S)-2,5-dimethylpyrrolidin-1-yl]-1-phenylsulfanylbutan-2-amine is sourced from PubChem (CID 67251233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).