2-ethyl-3-phenylsulfanylbut-2-enenitrile

C12H13NS — CID 139616080

IUPAC2-ethyl-3-phenylsulfanylbut-2-enenitrile
SMILESCCC(C#N)=C(C)Sc1ccccc1
InChIInChI=1S/C12H13NS/c1-3-11(9-13)10(2)14-12-7-5-4-6-8-12/h4-8H,3H2,1-2H3
InChIKeyXNGIVECSDFCLOY-UHFFFAOYSA-N
MW203.31 g/mol
LogP3.99
Rot. Bonds3

About 2-ethyl-3-phenylsulfanylbut-2-enenitrile

2-ethyl-3-phenylsulfanylbut-2-enenitrile (PubChem CID 139616080) has the molecular formula C12H13NS and a molecular weight of 203.31 g/mol. Its IUPAC name is 2-ethyl-3-phenylsulfanylbut-2-enenitrile.

Molecular Properties

Compound Name2-ethyl-3-phenylsulfanylbut-2-enenitrile
PubChem CID139616080
Molecular FormulaC12H13NS
Molecular Weight203.31 g/mol
Exact Mass203.08
IUPAC Name2-ethyl-3-phenylsulfanylbut-2-enenitrile
SMILESCCC(C#N)=C(C)Sc1ccccc1
InChIInChI=1S/C12H13NS/c1-3-11(9-13)10(2)14-12-7-5-4-6-8-12/h4-8H,3H2,1-2H3
InChIKeyXNGIVECSDFCLOY-UHFFFAOYSA-N
XLogP3.99
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 53.99
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-cyano-2-phenylpent-2-enoic acid
CID 174922767
1,1-difluoroprop-1-en-2-ylsulfanylbenzene
CID 11194757
2-[methylsulfanyl(phenylsulfanyl)methylidene]propanedinitrile
CID 10977339
(E)-3-phenylsulfanylbut-2-enenitrile
CID 12582531
CID 173440240
CID 173440240
2-(2-phenylsulfanylpentan-3-ylidene)propanedinitrile
CID 13088727
(Z)-3-phenyl-2-propylhex-2-enenitrile
CID 101359460
(2E,3E)-2,3-bis[amino(phenylsulfanyl)methylidene]butanedinitrile
CID 87293527
[(Z)-hept-2-en-2-yl]sulfanylbenzene
CID 101384616
(Z)-2-(aminomethyl)-3-chloro-3-phenylprop-2-enenitrile
CID 143141101
[(Z)-hex-3-en-3-yl]sulfanylbenzene
CID 14935081
[(E)-4-fluorohex-3-en-3-yl]sulfanylbenzene
CID 14792832

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-phenylsulfanylbut-2-enenitrile?
The IUPAC name of 2-ethyl-3-phenylsulfanylbut-2-enenitrile (CID 139616080) is 2-ethyl-3-phenylsulfanylbut-2-enenitrile.
What is the SMILES notation for 2-ethyl-3-phenylsulfanylbut-2-enenitrile?
The canonical SMILES for 2-ethyl-3-phenylsulfanylbut-2-enenitrile is CCC(C#N)=C(C)Sc1ccccc1.
What is the InChIKey of 2-ethyl-3-phenylsulfanylbut-2-enenitrile?
The InChIKey is XNGIVECSDFCLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NS/c1-3-11(9-13)10(2)14-12-7-5-4-6-8-12/h4-8H,3H2,1-2H3.
What are the key properties of 2-ethyl-3-phenylsulfanylbut-2-enenitrile?
2-ethyl-3-phenylsulfanylbut-2-enenitrile has a molecular weight of 203.31 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-phenylsulfanylbut-2-enenitrile is sourced from PubChem (CID 139616080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).