(2R)-4-[2-(1,3-dihydrotetrazol-2-yl)pyrrolidin-1-yl]-1-phenylsulfanylbutan-2-amine

C15H24N6S — CID 91272391

IUPAC(2R)-4-[2-(1,3-dihydrotetrazol-2-yl)pyrrolidin-1-yl]-1-phenylsulfanylbutan-2-amine
SMILESN[C@H](CCN1CCCC1N1NC=NN1)CSc1ccccc1
InChIInChI=1S/C15H24N6S/c16-13(11-22-14-5-2-1-3-6-14)8-10-20-9-4-7-15(20)21-18-12-17-19-21/h1-3,5-6,12-13,15,19H,4,7-11,16H2,(H,17,18)/t13-,15?/m1/s1
InChIKeyQKHSZBGSIUHKBQ-AFYYWNPRSA-N
MW320.47 g/mol
LogP1.19
Rot. Bonds7

About (2R)-4-[2-(1,3-dihydrotetrazol-2-yl)pyrrolidin-1-yl]-1-phenylsulfanylbutan-2-amine

(2R)-4-[2-(1,3-dihydrotetrazol-2-yl)pyrrolidin-1-yl]-1-phenylsulfanylbutan-2-amine (PubChem CID 91272391) has the molecular formula C15H24N6S and a molecular weight of 320.47 g/mol. Its IUPAC name is (2R)-4-[2-(1,3-dihydrotetrazol-2-yl)pyrrolidin-1-yl]-1-phenylsulfanylbutan-2-amine.

Molecular Properties

Compound Name(2R)-4-[2-(1,3-dihydrotetrazol-2-yl)pyrrolidin-1-yl]-1-phenylsulfanylbutan-2-amine
PubChem CID91272391
Molecular FormulaC15H24N6S
Molecular Weight320.47 g/mol
Exact Mass320.18
IUPAC Name(2R)-4-[2-(1,3-dihydrotetrazol-2-yl)pyrrolidin-1-yl]-1-phenylsulfanylbutan-2-amine
SMILESN[C@H](CCN1CCCC1N1NC=NN1)CSc1ccccc1
InChIInChI=1S/C15H24N6S/c16-13(11-22-14-5-2-1-3-6-14)8-10-20-9-4-7-15(20)21-18-12-17-19-21/h1-3,5-6,12-13,15,19H,4,7-11,16H2,(H,17,18)/t13-,15?/m1/s1
InChIKeyQKHSZBGSIUHKBQ-AFYYWNPRSA-N
XLogP1.19
TPSA68.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[2-(1,3-dihydrotetrazol-2-yl)pyrrolidin-1-yl]-1-phenylsulfanylbutan-2-amine?
The IUPAC name of (2R)-4-[2-(1,3-dihydrotetrazol-2-yl)pyrrolidin-1-yl]-1-phenylsulfanylbutan-2-amine (CID 91272391) is (2R)-4-[2-(1,3-dihydrotetrazol-2-yl)pyrrolidin-1-yl]-1-phenylsulfanylbutan-2-amine.
What is the SMILES notation for (2R)-4-[2-(1,3-dihydrotetrazol-2-yl)pyrrolidin-1-yl]-1-phenylsulfanylbutan-2-amine?
The canonical SMILES for (2R)-4-[2-(1,3-dihydrotetrazol-2-yl)pyrrolidin-1-yl]-1-phenylsulfanylbutan-2-amine is N[C@H](CCN1CCCC1N1NC=NN1)CSc1ccccc1.
What is the InChIKey of (2R)-4-[2-(1,3-dihydrotetrazol-2-yl)pyrrolidin-1-yl]-1-phenylsulfanylbutan-2-amine?
The InChIKey is QKHSZBGSIUHKBQ-AFYYWNPRSA-N. The full InChI is InChI=1S/C15H24N6S/c16-13(11-22-14-5-2-1-3-6-14)8-10-20-9-4-7-15(20)21-18-12-17-19-21/h1-3,5-6,12-13,15,19H,4,7-11,16H2,(H,17,18)/t13-,15?/m1/s1.
What are the key properties of (2R)-4-[2-(1,3-dihydrotetrazol-2-yl)pyrrolidin-1-yl]-1-phenylsulfanylbutan-2-amine?
(2R)-4-[2-(1,3-dihydrotetrazol-2-yl)pyrrolidin-1-yl]-1-phenylsulfanylbutan-2-amine has a molecular weight of 320.47 g/mol, XLogP of 1.19, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[2-(1,3-dihydrotetrazol-2-yl)pyrrolidin-1-yl]-1-phenylsulfanylbutan-2-amine is sourced from PubChem (CID 91272391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).