(Z)-3-(3-methylthiophen-2-yl)-2-phenylprop-2-enenitrile

C14H11NS — CID 1281275

IUPAC(Z)-3-(3-methylthiophen-2-yl)-2-phenylprop-2-enenitrile
SMILESCc1ccsc1/C=C(\C#N)c1ccccc1
InChIInChI=1S/C14H11NS/c1-11-7-8-16-14(11)9-13(10-15)12-5-3-2-4-6-12/h2-9H,1H3/b13-9+
InChIKeyWOGREWIWBMGCDO-UKTHLTGXSA-N
MW225.32 g/mol
LogP4.12
Rot. Bonds2

About (Z)-3-(3-methylthiophen-2-yl)-2-phenylprop-2-enenitrile

(Z)-3-(3-methylthiophen-2-yl)-2-phenylprop-2-enenitrile (PubChem CID 1281275) has the molecular formula C14H11NS and a molecular weight of 225.32 g/mol. Its IUPAC name is (Z)-3-(3-methylthiophen-2-yl)-2-phenylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(3-methylthiophen-2-yl)-2-phenylprop-2-enenitrile
PubChem CID1281275
Molecular FormulaC14H11NS
Molecular Weight225.32 g/mol
Exact Mass225.06
IUPAC Name(Z)-3-(3-methylthiophen-2-yl)-2-phenylprop-2-enenitrile
SMILESCc1ccsc1/C=C(\C#N)c1ccccc1
InChIInChI=1S/C14H11NS/c1-11-7-8-16-14(11)9-13(10-15)12-5-3-2-4-6-12/h2-9H,1H3/b13-9+
InChIKeyWOGREWIWBMGCDO-UKTHLTGXSA-N
XLogP4.12
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.32
LogP ≤ 54.12
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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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-methylthiophen-2-yl)-2-phenylprop-2-enenitrile?
The IUPAC name of (Z)-3-(3-methylthiophen-2-yl)-2-phenylprop-2-enenitrile (CID 1281275) is (Z)-3-(3-methylthiophen-2-yl)-2-phenylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-(3-methylthiophen-2-yl)-2-phenylprop-2-enenitrile?
The canonical SMILES for (Z)-3-(3-methylthiophen-2-yl)-2-phenylprop-2-enenitrile is Cc1ccsc1/C=C(\C#N)c1ccccc1.
What is the InChIKey of (Z)-3-(3-methylthiophen-2-yl)-2-phenylprop-2-enenitrile?
The InChIKey is WOGREWIWBMGCDO-UKTHLTGXSA-N. The full InChI is InChI=1S/C14H11NS/c1-11-7-8-16-14(11)9-13(10-15)12-5-3-2-4-6-12/h2-9H,1H3/b13-9+.
What are the key properties of (Z)-3-(3-methylthiophen-2-yl)-2-phenylprop-2-enenitrile?
(Z)-3-(3-methylthiophen-2-yl)-2-phenylprop-2-enenitrile has a molecular weight of 225.32 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-methylthiophen-2-yl)-2-phenylprop-2-enenitrile is sourced from PubChem (CID 1281275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).