(Z)-3-benzylsulfanyl-3-ethoxy-2-phenylprop-2-enenitrile

C18H17NOS — CID 135004587

IUPAC(Z)-3-benzylsulfanyl-3-ethoxy-2-phenylprop-2-enenitrile
SMILESCCO/C(SCc1ccccc1)=C(/C#N)c1ccccc1
InChIInChI=1S/C18H17NOS/c1-2-20-18(21-14-15-9-5-3-6-10-15)17(13-19)16-11-7-4-8-12-16/h3-12H,2,14H2,1H3/b18-17+
InChIKeyKKGIXVZRKOGFLW-ISLYRVAYSA-N
MW295.41 g/mol
LogP4.85
Rot. Bonds6

About (Z)-3-benzylsulfanyl-3-ethoxy-2-phenylprop-2-enenitrile

(Z)-3-benzylsulfanyl-3-ethoxy-2-phenylprop-2-enenitrile (PubChem CID 135004587) has the molecular formula C18H17NOS and a molecular weight of 295.41 g/mol. Its IUPAC name is (Z)-3-benzylsulfanyl-3-ethoxy-2-phenylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-benzylsulfanyl-3-ethoxy-2-phenylprop-2-enenitrile
PubChem CID135004587
Molecular FormulaC18H17NOS
Molecular Weight295.41 g/mol
Exact Mass295.10
IUPAC Name(Z)-3-benzylsulfanyl-3-ethoxy-2-phenylprop-2-enenitrile
SMILESCCO/C(SCc1ccccc1)=C(/C#N)c1ccccc1
InChIInChI=1S/C18H17NOS/c1-2-20-18(21-14-15-9-5-3-6-10-15)17(13-19)16-11-7-4-8-12-16/h3-12H,2,14H2,1H3/b18-17+
InChIKeyKKGIXVZRKOGFLW-ISLYRVAYSA-N
XLogP4.85
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-cyano-2-methyl-3-phenylprop-2-enoate
CID 11195261
ethyl 4-benzylsulfanyl-2-hydroxy-4-oxobutanoate
CID 11482565
ethyl (E)-4-benzylsulfanyl-2-(2,2-dicyano-1-ethoxyethenyl)-4-oxobut-2-enoate
CID 177433644
2-(1-ethoxy-2-phenylethylidene)propanedinitrile
CID 11401590
(E)-2-(4-methylphenyl)-3-phenylbut-2-enedinitrile
CID 14025140
(Z)-3-methoxy-2,6-diphenylhex-2-enenitrile
CID 129407853
ethyl 2-[bis(benzylsulfanyl)methylidene]-3-oxobutanoate
CID 3791082
ethyl 3-benzylsulfanyl-4-cyanobenzoate
CID 138520414
3-ethoxy-3-phenylprop-2-enenitrile
CID 86091715
ethyl 2-cyano-5-phenylpentanoate
CID 14921743
(E)-3-phenacyloxy-2-phenylbut-2-enenitrile
CID 6393671
ethyl 4,4-dicyano-3-phenylbut-3-enoate
CID 10514187

Frequently Asked Questions

What is the IUPAC name of (Z)-3-benzylsulfanyl-3-ethoxy-2-phenylprop-2-enenitrile?
The IUPAC name of (Z)-3-benzylsulfanyl-3-ethoxy-2-phenylprop-2-enenitrile (CID 135004587) is (Z)-3-benzylsulfanyl-3-ethoxy-2-phenylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-benzylsulfanyl-3-ethoxy-2-phenylprop-2-enenitrile?
The canonical SMILES for (Z)-3-benzylsulfanyl-3-ethoxy-2-phenylprop-2-enenitrile is CCO/C(SCc1ccccc1)=C(/C#N)c1ccccc1.
What is the InChIKey of (Z)-3-benzylsulfanyl-3-ethoxy-2-phenylprop-2-enenitrile?
The InChIKey is KKGIXVZRKOGFLW-ISLYRVAYSA-N. The full InChI is InChI=1S/C18H17NOS/c1-2-20-18(21-14-15-9-5-3-6-10-15)17(13-19)16-11-7-4-8-12-16/h3-12H,2,14H2,1H3/b18-17+.
What are the key properties of (Z)-3-benzylsulfanyl-3-ethoxy-2-phenylprop-2-enenitrile?
(Z)-3-benzylsulfanyl-3-ethoxy-2-phenylprop-2-enenitrile has a molecular weight of 295.41 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-benzylsulfanyl-3-ethoxy-2-phenylprop-2-enenitrile is sourced from PubChem (CID 135004587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).