(E)-4-hydroxy-4-(3-methylthiophen-2-yl)but-2-enenitrile

C9H9NOS — CID 131237217

IUPAC(E)-4-hydroxy-4-(3-methylthiophen-2-yl)but-2-enenitrile
SMILESCc1ccsc1C(O)/C=C/C#N
InChIInChI=1S/C9H9NOS/c1-7-4-6-12-9(7)8(11)3-2-5-10/h2-4,6,8,11H,1H3/b3-2+
InChIKeyFSAJZPXASJZYET-NSCUHMNNSA-N
MW179.24 g/mol
LogP2.17
Rot. Bonds2

About (E)-4-hydroxy-4-(3-methylthiophen-2-yl)but-2-enenitrile

(E)-4-hydroxy-4-(3-methylthiophen-2-yl)but-2-enenitrile (PubChem CID 131237217) has the molecular formula C9H9NOS and a molecular weight of 179.24 g/mol. Its IUPAC name is (E)-4-hydroxy-4-(3-methylthiophen-2-yl)but-2-enenitrile.

Molecular Properties

Compound Name(E)-4-hydroxy-4-(3-methylthiophen-2-yl)but-2-enenitrile
PubChem CID131237217
Molecular FormulaC9H9NOS
Molecular Weight179.24 g/mol
Exact Mass179.04
IUPAC Name(E)-4-hydroxy-4-(3-methylthiophen-2-yl)but-2-enenitrile
SMILESCc1ccsc1C(O)/C=C/C#N
InChIInChI=1S/C9H9NOS/c1-7-4-6-12-9(7)8(11)3-2-5-10/h2-4,6,8,11H,1H3/b3-2+
InChIKeyFSAJZPXASJZYET-NSCUHMNNSA-N
XLogP2.17
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 52.17
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 (E)-4-hydroxy-4-(3-methylthiophen-2-yl)but-2-enenitrile?
The IUPAC name of (E)-4-hydroxy-4-(3-methylthiophen-2-yl)but-2-enenitrile (CID 131237217) is (E)-4-hydroxy-4-(3-methylthiophen-2-yl)but-2-enenitrile.
What is the SMILES notation for (E)-4-hydroxy-4-(3-methylthiophen-2-yl)but-2-enenitrile?
The canonical SMILES for (E)-4-hydroxy-4-(3-methylthiophen-2-yl)but-2-enenitrile is Cc1ccsc1C(O)/C=C/C#N.
What is the InChIKey of (E)-4-hydroxy-4-(3-methylthiophen-2-yl)but-2-enenitrile?
The InChIKey is FSAJZPXASJZYET-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H9NOS/c1-7-4-6-12-9(7)8(11)3-2-5-10/h2-4,6,8,11H,1H3/b3-2+.
What are the key properties of (E)-4-hydroxy-4-(3-methylthiophen-2-yl)but-2-enenitrile?
(E)-4-hydroxy-4-(3-methylthiophen-2-yl)but-2-enenitrile has a molecular weight of 179.24 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-hydroxy-4-(3-methylthiophen-2-yl)but-2-enenitrile is sourced from PubChem (CID 131237217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).