(E)-3-phenylsulfanylbut-2-enenitrile

C10H9NS — CID 12582531

IUPAC(E)-3-phenylsulfanylbut-2-enenitrile
SMILESC/C(=C\C#N)Sc1ccccc1
InChIInChI=1S/C10H9NS/c1-9(7-8-11)12-10-5-3-2-4-6-10/h2-7H,1H3/b9-7+
InChIKeyYHBVXVSIGULNEA-VQHVLOKHSA-N
MW175.26 g/mol
LogP3.21
Rot. Bonds2

About (E)-3-phenylsulfanylbut-2-enenitrile

(E)-3-phenylsulfanylbut-2-enenitrile (PubChem CID 12582531) has the molecular formula C10H9NS and a molecular weight of 175.26 g/mol. Its IUPAC name is (E)-3-phenylsulfanylbut-2-enenitrile.

Molecular Properties

Compound Name(E)-3-phenylsulfanylbut-2-enenitrile
PubChem CID12582531
Molecular FormulaC10H9NS
Molecular Weight175.26 g/mol
Exact Mass175.05
IUPAC Name(E)-3-phenylsulfanylbut-2-enenitrile
SMILESC/C(=C\C#N)Sc1ccccc1
InChIInChI=1S/C10H9NS/c1-9(7-8-11)12-10-5-3-2-4-6-10/h2-7H,1H3/b9-7+
InChIKeyYHBVXVSIGULNEA-VQHVLOKHSA-N
XLogP3.21
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.26
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,3-bis(phenylsulfanyl)prop-2-enenitrile
CID 14419382
1,1-difluoroprop-1-en-2-ylsulfanylbenzene
CID 11194757
(Z)-3-(4-methylphenyl)sulfanyl-4-phenylbut-2-enenitrile
CID 102321270
2-ethyl-3-phenylsulfanylbut-2-enenitrile
CID 139616080
[(Z)-hept-2-en-2-yl]sulfanylbenzene
CID 101384616
2-[methylsulfanyl(phenylsulfanyl)methylidene]propanedinitrile
CID 10977339
[(3E,5Z)-hepta-3,5-dien-1-yn-4-yl]sulfanylbenzene
CID 138750453
CID 173440240
CID 173440240
benzene;3,3-diphenylprop-2-enenitrile
CID 174934225
dimethyl-phenyl-[(Z)-3-phenylsulfanylbut-2-enyl]silane
CID 102120921
1,2,2-tris(phenylsulfanyl)ethenylsulfanylbenzene
CID 2755609
acetonitrile;phenylsulfanylbenzene
CID 175483964

Frequently Asked Questions

What is the IUPAC name of (E)-3-phenylsulfanylbut-2-enenitrile?
The IUPAC name of (E)-3-phenylsulfanylbut-2-enenitrile (CID 12582531) is (E)-3-phenylsulfanylbut-2-enenitrile.
What is the SMILES notation for (E)-3-phenylsulfanylbut-2-enenitrile?
The canonical SMILES for (E)-3-phenylsulfanylbut-2-enenitrile is C/C(=C\C#N)Sc1ccccc1.
What is the InChIKey of (E)-3-phenylsulfanylbut-2-enenitrile?
The InChIKey is YHBVXVSIGULNEA-VQHVLOKHSA-N. The full InChI is InChI=1S/C10H9NS/c1-9(7-8-11)12-10-5-3-2-4-6-10/h2-7H,1H3/b9-7+.
What are the key properties of (E)-3-phenylsulfanylbut-2-enenitrile?
(E)-3-phenylsulfanylbut-2-enenitrile has a molecular weight of 175.26 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-phenylsulfanylbut-2-enenitrile is sourced from PubChem (CID 12582531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).