2-(2-phenylsulfanylpentan-3-ylidene)propanedinitrile

C14H14N2S — CID 13088727

IUPAC2-(2-phenylsulfanylpentan-3-ylidene)propanedinitrile
SMILESCCC(=C(C#N)C#N)C(C)Sc1ccccc1
InChIInChI=1S/C14H14N2S/c1-3-14(12(9-15)10-16)11(2)17-13-7-5-4-6-8-13/h4-8,11H,3H2,1-2H3
InChIKeyKLLRWBRDLAFHHU-UHFFFAOYSA-N
MW242.35 g/mol
LogP3.92
Rot. Bonds4

About 2-(2-phenylsulfanylpentan-3-ylidene)propanedinitrile

2-(2-phenylsulfanylpentan-3-ylidene)propanedinitrile (PubChem CID 13088727) has the molecular formula C14H14N2S and a molecular weight of 242.35 g/mol. Its IUPAC name is 2-(2-phenylsulfanylpentan-3-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(2-phenylsulfanylpentan-3-ylidene)propanedinitrile
PubChem CID13088727
Molecular FormulaC14H14N2S
Molecular Weight242.35 g/mol
Exact Mass242.09
IUPAC Name2-(2-phenylsulfanylpentan-3-ylidene)propanedinitrile
SMILESCCC(=C(C#N)C#N)C(C)Sc1ccccc1
InChIInChI=1S/C14H14N2S/c1-3-14(12(9-15)10-16)11(2)17-13-7-5-4-6-8-13/h4-8,11H,3H2,1-2H3
InChIKeyKLLRWBRDLAFHHU-UHFFFAOYSA-N
XLogP3.92
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.35
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-phenylhexan-3-ylidene)propanedinitrile
CID 101138983
2-phenylsulfanylpropanenitrile
CID 10986577
(2S)-N,N-diethyl-2-phenylsulfanylpropanamide
CID 39073889
(2S)-N-ethyl-2-phenylsulfanylpropanamide
CID 875325
[(2S)-butan-2-yl]sulfanylbenzene
CID 12812299
(2S)-2-phenylsulfanylpropanoate
CID 7127744
5-phenylsulfanylhexan-3-one
CID 11275800
2-phenylsulfanyl-N-prop-2-ynylpropanamide
CID 46653085
(4-cyanophenyl)methyl (2S)-2-phenylsulfanylpropanoate
CID 7806604
2-ethyl-3-phenylsulfanylbut-2-enenitrile
CID 139616080
3-fluoro-3-phenylsulfanylpropanenitrile
CID 14764831
(Z)-2-cyano-3-ethyl-4-phenylpent-2-enoic acid
CID 70301287

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylsulfanylpentan-3-ylidene)propanedinitrile?
The IUPAC name of 2-(2-phenylsulfanylpentan-3-ylidene)propanedinitrile (CID 13088727) is 2-(2-phenylsulfanylpentan-3-ylidene)propanedinitrile.
What is the SMILES notation for 2-(2-phenylsulfanylpentan-3-ylidene)propanedinitrile?
The canonical SMILES for 2-(2-phenylsulfanylpentan-3-ylidene)propanedinitrile is CCC(=C(C#N)C#N)C(C)Sc1ccccc1.
What is the InChIKey of 2-(2-phenylsulfanylpentan-3-ylidene)propanedinitrile?
The InChIKey is KLLRWBRDLAFHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2S/c1-3-14(12(9-15)10-16)11(2)17-13-7-5-4-6-8-13/h4-8,11H,3H2,1-2H3.
What are the key properties of 2-(2-phenylsulfanylpentan-3-ylidene)propanedinitrile?
2-(2-phenylsulfanylpentan-3-ylidene)propanedinitrile has a molecular weight of 242.35 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylsulfanylpentan-3-ylidene)propanedinitrile is sourced from PubChem (CID 13088727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).