N-[(2S)-3-methyl-1-phenylsulfanylbutan-2-yl]ethanimine

C13H19NS — CID 10775367

IUPACN-[(2S)-3-methyl-1-phenylsulfanylbutan-2-yl]ethanimine
SMILESC/C=N/[C@H](CSc1ccccc1)C(C)C
InChIInChI=1S/C13H19NS/c1-4-14-13(11(2)3)10-15-12-8-6-5-7-9-12/h4-9,11,13H,10H2,1-3H3/b14-4+/t13-/m1/s1
InChIKeyDCZLPANSIQRYHW-NYZLRFNGSA-N
MW221.37 g/mol
LogP3.89
Rot. Bonds5

About N-[(2S)-3-methyl-1-phenylsulfanylbutan-2-yl]ethanimine

N-[(2S)-3-methyl-1-phenylsulfanylbutan-2-yl]ethanimine (PubChem CID 10775367) has the molecular formula C13H19NS and a molecular weight of 221.37 g/mol. Its IUPAC name is N-[(2S)-3-methyl-1-phenylsulfanylbutan-2-yl]ethanimine.

Molecular Properties

Compound NameN-[(2S)-3-methyl-1-phenylsulfanylbutan-2-yl]ethanimine
PubChem CID10775367
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC NameN-[(2S)-3-methyl-1-phenylsulfanylbutan-2-yl]ethanimine
SMILESC/C=N/[C@H](CSc1ccccc1)C(C)C
InChIInChI=1S/C13H19NS/c1-4-14-13(11(2)3)10-15-12-8-6-5-7-9-12/h4-9,11,13H,10H2,1-3H3/b14-4+/t13-/m1/s1
InChIKeyDCZLPANSIQRYHW-NYZLRFNGSA-N
XLogP3.89
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-N,N,3-trimethyl-1-phenylsulfanylbutan-2-amine
CID 10680620
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CID 12791711
N-tert-butyl-4-phenylsulfanyloct-2-yn-1-imine
CID 85833402
N-[(2S)-3-methyl-1-phenylsulfanylbutan-2-yl]-1-phenylmethanimine
CID 101940442
N-[(2S)-1-cyclopenta-1,3-dien-1-ylsulfanyl-3-methylbutan-2-yl]-1-phenylmethanimine
CID 134867449
(NE,S)-2-methyl-N-(2-phenylsulfanylethylidene)propane-2-sulfinamide
CID 155929941
N-[(Z)-1-(4-fluorophenyl)sulfanylbut-2-en-2-yl]propan-1-imine
CID 145145065
2-phenylsulfanyl-2H-pyrrole
CID 19800205
N-(1-phenylsulfanylethyl)methanimine
CID 20684097
3-[4-(3-methylbutylsulfanyl)phenyl]-N-propan-2-ylprop-2-en-1-imine
CID 53949338
N,N-dimethyl-1-phenylsulfanylpropan-2-amine
CID 54048820
N-methyl-N-(2-phenylsulfanylethyl)propan-2-amine
CID 58202178

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-methyl-1-phenylsulfanylbutan-2-yl]ethanimine?
The IUPAC name of N-[(2S)-3-methyl-1-phenylsulfanylbutan-2-yl]ethanimine (CID 10775367) is N-[(2S)-3-methyl-1-phenylsulfanylbutan-2-yl]ethanimine.
What is the SMILES notation for N-[(2S)-3-methyl-1-phenylsulfanylbutan-2-yl]ethanimine?
The canonical SMILES for N-[(2S)-3-methyl-1-phenylsulfanylbutan-2-yl]ethanimine is C/C=N/[C@H](CSc1ccccc1)C(C)C.
What is the InChIKey of N-[(2S)-3-methyl-1-phenylsulfanylbutan-2-yl]ethanimine?
The InChIKey is DCZLPANSIQRYHW-NYZLRFNGSA-N. The full InChI is InChI=1S/C13H19NS/c1-4-14-13(11(2)3)10-15-12-8-6-5-7-9-12/h4-9,11,13H,10H2,1-3H3/b14-4+/t13-/m1/s1.
What are the key properties of N-[(2S)-3-methyl-1-phenylsulfanylbutan-2-yl]ethanimine?
N-[(2S)-3-methyl-1-phenylsulfanylbutan-2-yl]ethanimine has a molecular weight of 221.37 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-methyl-1-phenylsulfanylbutan-2-yl]ethanimine is sourced from PubChem (CID 10775367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).