2-(3-hydroxy-2-methylpropyl)sulfanyl-4-methoxybenzonitrile

C12H15NO2S — CID 81302476

IUPAC2-(3-hydroxy-2-methylpropyl)sulfanyl-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(SCC(C)CO)c1
InChIInChI=1S/C12H15NO2S/c1-9(7-14)8-16-12-5-11(15-2)4-3-10(12)6-13/h3-5,9,14H,7-8H2,1-2H3
InChIKeyURFUGZAISJAFKL-UHFFFAOYSA-N
MW237.32 g/mol
LogP2.29
Rot. Bonds5

About 2-(3-hydroxy-2-methylpropyl)sulfanyl-4-methoxybenzonitrile

2-(3-hydroxy-2-methylpropyl)sulfanyl-4-methoxybenzonitrile (PubChem CID 81302476) has the molecular formula C12H15NO2S and a molecular weight of 237.32 g/mol. Its IUPAC name is 2-(3-hydroxy-2-methylpropyl)sulfanyl-4-methoxybenzonitrile.

Molecular Properties

Compound Name2-(3-hydroxy-2-methylpropyl)sulfanyl-4-methoxybenzonitrile
PubChem CID81302476
Molecular FormulaC12H15NO2S
Molecular Weight237.32 g/mol
Exact Mass237.08
IUPAC Name2-(3-hydroxy-2-methylpropyl)sulfanyl-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(SCC(C)CO)c1
InChIInChI=1S/C12H15NO2S/c1-9(7-14)8-16-12-5-11(15-2)4-3-10(12)6-13/h3-5,9,14H,7-8H2,1-2H3
InChIKeyURFUGZAISJAFKL-UHFFFAOYSA-N
XLogP2.29
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(3-hydroxy-2-methylpropyl)sulfanyl-4-methoxybenzonitrile 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

2-(2,3-dihydroxypropylsulfanyl)-4-methoxybenzonitrile
CID 81302652
2-(3-hydroxy-2-methylpropyl)sulfanyl-4-methoxybenzoic acid
CID 81309040
2-(1-hydroxypropan-2-ylamino)-4-methoxybenzonitrile
CID 81305599
2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4-methoxybenzonitrile
CID 106158985
2-(1-amino-2-hydroxyethyl)-5-methoxybenzonitrile
CID 130001937
4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 106791702
3-[(5-methoxy-2-pyridinyl)sulfanyl]-2-methylpropan-1-ol
CID 106504352
2-[(4-hydroxy-2-methylbutyl)amino]-4-methoxybenzonitrile
CID 81306634
4-methoxy-2-(4-propan-2-ylphenyl)benzonitrile
CID 172989867
4-methoxy-2-[methyl(1-methylsulfanylpropan-2-yl)amino]benzonitrile
CID 112659544
4-methoxy-2-(2-methoxyphenyl)sulfanylbenzonitrile
CID 81302751
2-ethynyl-5-methoxybenzonitrile
CID 166529929

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-2-methylpropyl)sulfanyl-4-methoxybenzonitrile?
The IUPAC name of 2-(3-hydroxy-2-methylpropyl)sulfanyl-4-methoxybenzonitrile (CID 81302476) is 2-(3-hydroxy-2-methylpropyl)sulfanyl-4-methoxybenzonitrile.
What is the SMILES notation for 2-(3-hydroxy-2-methylpropyl)sulfanyl-4-methoxybenzonitrile?
The canonical SMILES for 2-(3-hydroxy-2-methylpropyl)sulfanyl-4-methoxybenzonitrile is COc1ccc(C#N)c(SCC(C)CO)c1.
What is the InChIKey of 2-(3-hydroxy-2-methylpropyl)sulfanyl-4-methoxybenzonitrile?
The InChIKey is URFUGZAISJAFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2S/c1-9(7-14)8-16-12-5-11(15-2)4-3-10(12)6-13/h3-5,9,14H,7-8H2,1-2H3.
What are the key properties of 2-(3-hydroxy-2-methylpropyl)sulfanyl-4-methoxybenzonitrile?
2-(3-hydroxy-2-methylpropyl)sulfanyl-4-methoxybenzonitrile has a molecular weight of 237.32 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-2-methylpropyl)sulfanyl-4-methoxybenzonitrile is sourced from PubChem (CID 81302476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).