(3S,4R)-1-phenyl-4-phenylsulfanylpentan-3-amine

C17H21NS — CID 162409026

IUPAC(3S,4R)-1-phenyl-4-phenylsulfanylpentan-3-amine
SMILESC[C@@H](Sc1ccccc1)[C@@H](N)CCc1ccccc1
InChIInChI=1S/C17H21NS/c1-14(19-16-10-6-3-7-11-16)17(18)13-12-15-8-4-2-5-9-15/h2-11,14,17H,12-13,18H2,1H3/t14-,17+/m1/s1
InChIKeyHIRMWARHHOVSRW-PBHICJAKSA-N
MW271.43 g/mol
LogP4.13
Rot. Bonds6

About (3S,4R)-1-phenyl-4-phenylsulfanylpentan-3-amine

(3S,4R)-1-phenyl-4-phenylsulfanylpentan-3-amine (PubChem CID 162409026) has the molecular formula C17H21NS and a molecular weight of 271.43 g/mol. Its IUPAC name is (3S,4R)-1-phenyl-4-phenylsulfanylpentan-3-amine.

Molecular Properties

Compound Name(3S,4R)-1-phenyl-4-phenylsulfanylpentan-3-amine
PubChem CID162409026
Molecular FormulaC17H21NS
Molecular Weight271.43 g/mol
Exact Mass271.14
IUPAC Name(3S,4R)-1-phenyl-4-phenylsulfanylpentan-3-amine
SMILESC[C@@H](Sc1ccccc1)[C@@H](N)CCc1ccccc1
InChIInChI=1S/C17H21NS/c1-14(19-16-10-6-3-7-11-16)17(18)13-12-15-8-4-2-5-9-15/h2-11,14,17H,12-13,18H2,1H3/t14-,17+/m1/s1
InChIKeyHIRMWARHHOVSRW-PBHICJAKSA-N
XLogP4.13
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-phenyl-4-phenylsulfanylpentan-3-amine?
The IUPAC name of (3S,4R)-1-phenyl-4-phenylsulfanylpentan-3-amine (CID 162409026) is (3S,4R)-1-phenyl-4-phenylsulfanylpentan-3-amine.
What is the SMILES notation for (3S,4R)-1-phenyl-4-phenylsulfanylpentan-3-amine?
The canonical SMILES for (3S,4R)-1-phenyl-4-phenylsulfanylpentan-3-amine is C[C@@H](Sc1ccccc1)[C@@H](N)CCc1ccccc1.
What is the InChIKey of (3S,4R)-1-phenyl-4-phenylsulfanylpentan-3-amine?
The InChIKey is HIRMWARHHOVSRW-PBHICJAKSA-N. The full InChI is InChI=1S/C17H21NS/c1-14(19-16-10-6-3-7-11-16)17(18)13-12-15-8-4-2-5-9-15/h2-11,14,17H,12-13,18H2,1H3/t14-,17+/m1/s1.
What are the key properties of (3S,4R)-1-phenyl-4-phenylsulfanylpentan-3-amine?
(3S,4R)-1-phenyl-4-phenylsulfanylpentan-3-amine has a molecular weight of 271.43 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-phenyl-4-phenylsulfanylpentan-3-amine is sourced from PubChem (CID 162409026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).