(E)-3-phenylsulfanyl-N-prop-1-en-2-ylbut-2-en-1-imine

C13H15NS — CID 143728216

IUPAC(E)-3-phenylsulfanyl-N-prop-1-en-2-ylbut-2-en-1-imine
SMILESC=C(C)/N=C/C=C(\C)Sc1ccccc1
InChIInChI=1S/C13H15NS/c1-11(2)14-10-9-12(3)15-13-7-5-4-6-8-13/h4-10H,1H2,2-3H3/b12-9+,14-10+
InChIKeyJTSAMRRSPYDBLA-USTLKGCXSA-N
MW217.34 g/mol
LogP4.29
Rot. Bonds4

About (E)-3-phenylsulfanyl-N-prop-1-en-2-ylbut-2-en-1-imine

(E)-3-phenylsulfanyl-N-prop-1-en-2-ylbut-2-en-1-imine (PubChem CID 143728216) has the molecular formula C13H15NS and a molecular weight of 217.34 g/mol. Its IUPAC name is (E)-3-phenylsulfanyl-N-prop-1-en-2-ylbut-2-en-1-imine.

Molecular Properties

Compound Name(E)-3-phenylsulfanyl-N-prop-1-en-2-ylbut-2-en-1-imine
PubChem CID143728216
Molecular FormulaC13H15NS
Molecular Weight217.34 g/mol
Exact Mass217.09
IUPAC Name(E)-3-phenylsulfanyl-N-prop-1-en-2-ylbut-2-en-1-imine
SMILESC=C(C)/N=C/C=C(\C)Sc1ccccc1
InChIInChI=1S/C13H15NS/c1-11(2)14-10-9-12(3)15-13-7-5-4-6-8-13/h4-10H,1H2,2-3H3/b12-9+,14-10+
InChIKeyJTSAMRRSPYDBLA-USTLKGCXSA-N
XLogP4.29
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.34
LogP ≤ 54.29
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

1-fluoro-2,4-dimethyl-1-phenyl-5-[(Z)-prop-1-enyl]-1,3-thiazole
CID 146359411
3-(2,4-difluorophenyl)sulfanyl-3-fluoro-2H-pyridine
CID 173785514
4-phenylthio-2H-imidazol
CID 129648599
2-phenylsulfanyl-3H-azepine
CID 134989570
N-[(Z)-1-(4-fluorophenyl)sulfanylbut-2-en-2-yl]propan-1-imine
CID 145145065
2-[(E)-(2,4-difluorophenyl)sulfanyl-pyrrol-2-ylidenemethyl]-4-isocyano-2H-pyrrole
CID 166501937
[(E)-3-(dimethylamino)-2-phenylsulfanylprop-2-enylidene]-dimethylazanium
CID 13262646
phenyl N-methylethanimidothioate
CID 15707425
2-phenylsulfanyl-2H-pyrrole
CID 19800205
N-(1-phenylsulfanylethyl)methanimine
CID 20684097
[3-(Dimethylamino)-2-phenylsulfanylprop-2-enylidene]-dimethylazanium
CID 57022870
5-(benzenesulfinylmethyl)-3H-pyrrole
CID 58034217

Frequently Asked Questions

What is the IUPAC name of (E)-3-phenylsulfanyl-N-prop-1-en-2-ylbut-2-en-1-imine?
The IUPAC name of (E)-3-phenylsulfanyl-N-prop-1-en-2-ylbut-2-en-1-imine (CID 143728216) is (E)-3-phenylsulfanyl-N-prop-1-en-2-ylbut-2-en-1-imine.
What is the SMILES notation for (E)-3-phenylsulfanyl-N-prop-1-en-2-ylbut-2-en-1-imine?
The canonical SMILES for (E)-3-phenylsulfanyl-N-prop-1-en-2-ylbut-2-en-1-imine is C=C(C)/N=C/C=C(\C)Sc1ccccc1.
What is the InChIKey of (E)-3-phenylsulfanyl-N-prop-1-en-2-ylbut-2-en-1-imine?
The InChIKey is JTSAMRRSPYDBLA-USTLKGCXSA-N. The full InChI is InChI=1S/C13H15NS/c1-11(2)14-10-9-12(3)15-13-7-5-4-6-8-13/h4-10H,1H2,2-3H3/b12-9+,14-10+.
What are the key properties of (E)-3-phenylsulfanyl-N-prop-1-en-2-ylbut-2-en-1-imine?
(E)-3-phenylsulfanyl-N-prop-1-en-2-ylbut-2-en-1-imine has a molecular weight of 217.34 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-phenylsulfanyl-N-prop-1-en-2-ylbut-2-en-1-imine is sourced from PubChem (CID 143728216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).