(Z)-4-hydroxy-2-(2-phenylsulfanylethyl)but-2-enenitrile

C12H13NOS — CID 134890152

IUPAC(Z)-4-hydroxy-2-(2-phenylsulfanylethyl)but-2-enenitrile
SMILESN#C/C(=C\CO)CCSc1ccccc1
InChIInChI=1S/C12H13NOS/c13-10-11(6-8-14)7-9-15-12-4-2-1-3-5-12/h1-6,14H,7-9H2/b11-6-
InChIKeyPZPGTCSUJDAFFX-WDZFZDKYSA-N
MW219.31 g/mol
LogP2.61
Rot. Bonds5

About (Z)-4-hydroxy-2-(2-phenylsulfanylethyl)but-2-enenitrile

(Z)-4-hydroxy-2-(2-phenylsulfanylethyl)but-2-enenitrile (PubChem CID 134890152) has the molecular formula C12H13NOS and a molecular weight of 219.31 g/mol. Its IUPAC name is (Z)-4-hydroxy-2-(2-phenylsulfanylethyl)but-2-enenitrile.

Molecular Properties

Compound Name(Z)-4-hydroxy-2-(2-phenylsulfanylethyl)but-2-enenitrile
PubChem CID134890152
Molecular FormulaC12H13NOS
Molecular Weight219.31 g/mol
Exact Mass219.07
IUPAC Name(Z)-4-hydroxy-2-(2-phenylsulfanylethyl)but-2-enenitrile
SMILESN#C/C(=C\CO)CCSc1ccccc1
InChIInChI=1S/C12H13NOS/c13-10-11(6-8-14)7-9-15-12-4-2-1-3-5-12/h1-6,14H,7-9H2/b11-6-
InChIKeyPZPGTCSUJDAFFX-WDZFZDKYSA-N
XLogP2.61
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxy-2-(2-phenylsulfanylethyl)but-2-enenitrile?
The IUPAC name of (Z)-4-hydroxy-2-(2-phenylsulfanylethyl)but-2-enenitrile (CID 134890152) is (Z)-4-hydroxy-2-(2-phenylsulfanylethyl)but-2-enenitrile.
What is the SMILES notation for (Z)-4-hydroxy-2-(2-phenylsulfanylethyl)but-2-enenitrile?
The canonical SMILES for (Z)-4-hydroxy-2-(2-phenylsulfanylethyl)but-2-enenitrile is N#C/C(=C\CO)CCSc1ccccc1.
What is the InChIKey of (Z)-4-hydroxy-2-(2-phenylsulfanylethyl)but-2-enenitrile?
The InChIKey is PZPGTCSUJDAFFX-WDZFZDKYSA-N. The full InChI is InChI=1S/C12H13NOS/c13-10-11(6-8-14)7-9-15-12-4-2-1-3-5-12/h1-6,14H,7-9H2/b11-6-.
What are the key properties of (Z)-4-hydroxy-2-(2-phenylsulfanylethyl)but-2-enenitrile?
(Z)-4-hydroxy-2-(2-phenylsulfanylethyl)but-2-enenitrile has a molecular weight of 219.31 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxy-2-(2-phenylsulfanylethyl)but-2-enenitrile is sourced from PubChem (CID 134890152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).