4-[(2S)-2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzonitrile

C14H15N3O2S — CID 94184578

IUPAC4-[(2S)-2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzonitrile
SMILESCn1ccnc1SC[C@@H](O)COc1ccc(C#N)cc1
InChIInChI=1S/C14H15N3O2S/c1-17-7-6-16-14(17)20-10-12(18)9-19-13-4-2-11(8-15)3-5-13/h2-7,12,18H,9-10H2,1H3/t12-/m0/s1
InChIKeyUDENALKXOZXOOU-LBPRGKRZSA-N
MW289.36 g/mol
LogP1.82
Rot. Bonds6

About 4-[(2S)-2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzonitrile

4-[(2S)-2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzonitrile (PubChem CID 94184578) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is 4-[(2S)-2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzonitrile.

Molecular Properties

Compound Name4-[(2S)-2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzonitrile
PubChem CID94184578
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name4-[(2S)-2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzonitrile
SMILESCn1ccnc1SC[C@@H](O)COc1ccc(C#N)cc1
InChIInChI=1S/C14H15N3O2S/c1-17-7-6-16-14(17)20-10-12(18)9-19-13-4-2-11(8-15)3-5-13/h2-7,12,18H,9-10H2,1H3/t12-/m0/s1
InChIKeyUDENALKXOZXOOU-LBPRGKRZSA-N
XLogP1.82
TPSA71.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(2S)-2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzonitrile 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

4-[2-hydroxy-3-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzonitrile
CID 17448914
(2S)-1-(2-hydroxyethoxy)-3-(1-methylimidazol-2-yl)sulfanylpropan-2-ol
CID 40613083
4-[2-hydroxy-3-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propoxy]benzonitrile
CID 43018961
4-[2-hydroxy-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propoxy]benzonitrile
CID 46544294
4-[2-hydroxy-3-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylpropoxy]benzonitrile
CID 46690753
2-[4-[2-hydroxy-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propoxy]phenyl]acetonitrile
CID 75858613
4-[2-hydroxy-3-(1,3,4-thiadiazol-2-ylsulfanyl)propoxy]benzonitrile
CID 42894852
4-[2-hydroxy-3-(3-methylphenyl)sulfanylpropoxy]benzonitrile
CID 60593980
4-[3-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-2-hydroxypropoxy]benzonitrile
CID 74596064
1-(1-methylimidazol-2-yl)sulfanyl-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 110879206
4-[3-(1-cyclopropyl-5-phenylimidazol-2-yl)sulfanyl-2-hydroxypropoxy]benzonitrile
CID 42936909
4-[(2R)-2-hydroxyhexoxy]benzonitrile
CID 139777729

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzonitrile?
The IUPAC name of 4-[(2S)-2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzonitrile (CID 94184578) is 4-[(2S)-2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzonitrile.
What is the SMILES notation for 4-[(2S)-2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzonitrile?
The canonical SMILES for 4-[(2S)-2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzonitrile is Cn1ccnc1SC[C@@H](O)COc1ccc(C#N)cc1.
What is the InChIKey of 4-[(2S)-2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzonitrile?
The InChIKey is UDENALKXOZXOOU-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-17-7-6-16-14(17)20-10-12(18)9-19-13-4-2-11(8-15)3-5-13/h2-7,12,18H,9-10H2,1H3/t12-/m0/s1.
What are the key properties of 4-[(2S)-2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzonitrile?
4-[(2S)-2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzonitrile has a molecular weight of 289.36 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-hydroxy-3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzonitrile is sourced from PubChem (CID 94184578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).