(3S,4R)-4-methyl-3-phenylsulfanyl-N-prop-2-enylheptan-3-amine

C17H27NS — CID 160521762

IUPAC(3S,4R)-4-methyl-3-phenylsulfanyl-N-prop-2-enylheptan-3-amine
SMILESC=CCN[C@@](CC)(Sc1ccccc1)[C@H](C)CCC
InChIInChI=1S/C17H27NS/c1-5-11-15(4)17(7-3,18-14-6-2)19-16-12-9-8-10-13-16/h6,8-10,12-13,15,18H,2,5,7,11,14H2,1,3-4H3/t15-,17+/m1/s1
InChIKeyTYNBEXPLQFBXCE-WBVHZDCISA-N
MW277.48 g/mol
LogP5.10
Rot. Bonds9

About (3S,4R)-4-methyl-3-phenylsulfanyl-N-prop-2-enylheptan-3-amine

(3S,4R)-4-methyl-3-phenylsulfanyl-N-prop-2-enylheptan-3-amine (PubChem CID 160521762) has the molecular formula C17H27NS and a molecular weight of 277.48 g/mol. Its IUPAC name is (3S,4R)-4-methyl-3-phenylsulfanyl-N-prop-2-enylheptan-3-amine.

Molecular Properties

Compound Name(3S,4R)-4-methyl-3-phenylsulfanyl-N-prop-2-enylheptan-3-amine
PubChem CID160521762
Molecular FormulaC17H27NS
Molecular Weight277.48 g/mol
Exact Mass277.19
IUPAC Name(3S,4R)-4-methyl-3-phenylsulfanyl-N-prop-2-enylheptan-3-amine
SMILESC=CCN[C@@](CC)(Sc1ccccc1)[C@H](C)CCC
InChIInChI=1S/C17H27NS/c1-5-11-15(4)17(7-3,18-14-6-2)19-16-12-9-8-10-13-16/h6,8-10,12-13,15,18H,2,5,7,11,14H2,1,3-4H3/t15-,17+/m1/s1
InChIKeyTYNBEXPLQFBXCE-WBVHZDCISA-N
XLogP5.10
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.48
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-phenyl-N-prop-2-enylpentan-3-amine
CID 174436500
(1-ethyl-1-phenylprop-2-enyl)sulfanylbenzene
CID 163524886
1-phenyl-N-prop-2-enylbutan-1-amine
CID 43177099
2-benzyl-2-(prop-2-enylamino)butanenitrile
CID 79008569
N-prop-2-enyl-N-propylaniline;hydrochloride
CID 131737394
oct-1-en-4-ylbenzene
CID 22247233
(2S,3R)-3-ethenyl-2-methyl-N-phenylhexanamide
CID 14175926
2-ethyl-3-methyl-2-phenyl-N-propan-2-ylhexan-1-amine
CID 107897390
(2R,3S)-2-phenylsulfanylhex-5-en-3-ol
CID 10679903
(2S)-1-phenyl-N-prop-2-enylpropan-2-amine
CID 101179457
3-methyl-2-phenylhexan-2-amine
CID 107892285
[(2S)-butan-2-yl]sulfanylbenzene
CID 12812299

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-methyl-3-phenylsulfanyl-N-prop-2-enylheptan-3-amine?
The IUPAC name of (3S,4R)-4-methyl-3-phenylsulfanyl-N-prop-2-enylheptan-3-amine (CID 160521762) is (3S,4R)-4-methyl-3-phenylsulfanyl-N-prop-2-enylheptan-3-amine.
What is the SMILES notation for (3S,4R)-4-methyl-3-phenylsulfanyl-N-prop-2-enylheptan-3-amine?
The canonical SMILES for (3S,4R)-4-methyl-3-phenylsulfanyl-N-prop-2-enylheptan-3-amine is C=CCN[C@@](CC)(Sc1ccccc1)[C@H](C)CCC.
What is the InChIKey of (3S,4R)-4-methyl-3-phenylsulfanyl-N-prop-2-enylheptan-3-amine?
The InChIKey is TYNBEXPLQFBXCE-WBVHZDCISA-N. The full InChI is InChI=1S/C17H27NS/c1-5-11-15(4)17(7-3,18-14-6-2)19-16-12-9-8-10-13-16/h6,8-10,12-13,15,18H,2,5,7,11,14H2,1,3-4H3/t15-,17+/m1/s1.
What are the key properties of (3S,4R)-4-methyl-3-phenylsulfanyl-N-prop-2-enylheptan-3-amine?
(3S,4R)-4-methyl-3-phenylsulfanyl-N-prop-2-enylheptan-3-amine has a molecular weight of 277.48 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-methyl-3-phenylsulfanyl-N-prop-2-enylheptan-3-amine is sourced from PubChem (CID 160521762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).