4-(1-hydroxyethyl)-3-(2-methylfuran-3-yl)sulfanylbenzonitrile

C14H13NO2S — CID 114001143

IUPAC4-(1-hydroxyethyl)-3-(2-methylfuran-3-yl)sulfanylbenzonitrile
SMILESCc1occc1Sc1cc(C#N)ccc1C(C)O
InChIInChI=1S/C14H13NO2S/c1-9(16)12-4-3-11(8-15)7-14(12)18-13-5-6-17-10(13)2/h3-7,9,16H,1-2H3
InChIKeyPOBUZUSODVPYRV-UHFFFAOYSA-N
MW259.33 g/mol
LogP3.66
Rot. Bonds3

About 4-(1-hydroxyethyl)-3-(2-methylfuran-3-yl)sulfanylbenzonitrile

4-(1-hydroxyethyl)-3-(2-methylfuran-3-yl)sulfanylbenzonitrile (PubChem CID 114001143) has the molecular formula C14H13NO2S and a molecular weight of 259.33 g/mol. Its IUPAC name is 4-(1-hydroxyethyl)-3-(2-methylfuran-3-yl)sulfanylbenzonitrile.

Molecular Properties

Compound Name4-(1-hydroxyethyl)-3-(2-methylfuran-3-yl)sulfanylbenzonitrile
PubChem CID114001143
Molecular FormulaC14H13NO2S
Molecular Weight259.33 g/mol
Exact Mass259.07
IUPAC Name4-(1-hydroxyethyl)-3-(2-methylfuran-3-yl)sulfanylbenzonitrile
SMILESCc1occc1Sc1cc(C#N)ccc1C(C)O
InChIInChI=1S/C14H13NO2S/c1-9(16)12-4-3-11(8-15)7-14(12)18-13-5-6-17-10(13)2/h3-7,9,16H,1-2H3
InChIKeyPOBUZUSODVPYRV-UHFFFAOYSA-N
XLogP3.66
TPSA57.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(1-hydroxyethyl)-3-(2-methylfuran-3-yl)sulfanylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-4-[(1R)-1-hydroxyethyl]benzonitrile
CID 106927024
1-[5-bromo-2-(2-methylfuran-3-yl)sulfanylphenyl]ethanol
CID 107783479
3-(3-hydroxybutan-2-ylsulfanyl)-4-(1-hydroxyethyl)benzonitrile
CID 107772290
4-(1-hydroxyethyl)-3-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzonitrile
CID 136706767
(1S)-1-[5-fluoro-2-(2-methylfuran-3-yl)sulfanylphenyl]ethanol
CID 114001142
4-[(1S)-1-hydroxyethyl]-3-(1,2,4-thiadiazol-5-ylsulfanyl)benzonitrile
CID 113373000
4-[(1R)-1-hydroxyethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 113431913
3-cyclopentylsulfanyl-4-[(1S)-1-hydroxyethyl]benzonitrile
CID 113372987
3-(cyclopentylmethylsulfanyl)-4-[(1S)-1-hydroxyethyl]benzonitrile
CID 113372989
3-fluoro-4-(1-hydroxyethyl)benzonitrile
CID 130733695
4-[(1R)-1-hydroxyethyl]-3-(2-methyloxolan-3-yl)sulfanylbenzonitrile
CID 107761950
2-bromo-6-(2-methylfuran-3-yl)sulfanylbenzonitrile
CID 107780116

Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxyethyl)-3-(2-methylfuran-3-yl)sulfanylbenzonitrile?
The IUPAC name of 4-(1-hydroxyethyl)-3-(2-methylfuran-3-yl)sulfanylbenzonitrile (CID 114001143) is 4-(1-hydroxyethyl)-3-(2-methylfuran-3-yl)sulfanylbenzonitrile.
What is the SMILES notation for 4-(1-hydroxyethyl)-3-(2-methylfuran-3-yl)sulfanylbenzonitrile?
The canonical SMILES for 4-(1-hydroxyethyl)-3-(2-methylfuran-3-yl)sulfanylbenzonitrile is Cc1occc1Sc1cc(C#N)ccc1C(C)O.
What is the InChIKey of 4-(1-hydroxyethyl)-3-(2-methylfuran-3-yl)sulfanylbenzonitrile?
The InChIKey is POBUZUSODVPYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2S/c1-9(16)12-4-3-11(8-15)7-14(12)18-13-5-6-17-10(13)2/h3-7,9,16H,1-2H3.
What are the key properties of 4-(1-hydroxyethyl)-3-(2-methylfuran-3-yl)sulfanylbenzonitrile?
4-(1-hydroxyethyl)-3-(2-methylfuran-3-yl)sulfanylbenzonitrile has a molecular weight of 259.33 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxyethyl)-3-(2-methylfuran-3-yl)sulfanylbenzonitrile is sourced from PubChem (CID 114001143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).