4-(3-hydroxy-2-methylpropyl)sulfanylbenzonitrile

C11H13NOS — CID 66105298

IUPAC4-(3-hydroxy-2-methylpropyl)sulfanylbenzonitrile
SMILESCC(CO)CSc1ccc(C#N)cc1
InChIInChI=1S/C11H13NOS/c1-9(7-13)8-14-11-4-2-10(6-12)3-5-11/h2-5,9,13H,7-8H2,1H3
InChIKeyASGIVSOHQQNIRL-UHFFFAOYSA-N
MW207.30 g/mol
LogP2.28
Rot. Bonds4

About 4-(3-hydroxy-2-methylpropyl)sulfanylbenzonitrile

4-(3-hydroxy-2-methylpropyl)sulfanylbenzonitrile (PubChem CID 66105298) has the molecular formula C11H13NOS and a molecular weight of 207.30 g/mol. Its IUPAC name is 4-(3-hydroxy-2-methylpropyl)sulfanylbenzonitrile.

Molecular Properties

Compound Name4-(3-hydroxy-2-methylpropyl)sulfanylbenzonitrile
PubChem CID66105298
Molecular FormulaC11H13NOS
Molecular Weight207.30 g/mol
Exact Mass207.07
IUPAC Name4-(3-hydroxy-2-methylpropyl)sulfanylbenzonitrile
SMILESCC(CO)CSc1ccc(C#N)cc1
InChIInChI=1S/C11H13NOS/c1-9(7-13)8-14-11-4-2-10(6-12)3-5-11/h2-5,9,13H,7-8H2,1H3
InChIKeyASGIVSOHQQNIRL-UHFFFAOYSA-N
XLogP2.28
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1-hydroxypropan-2-ylsulfanyl)benzonitrile
CID 115659056
3-(4-cyanophenyl)sulfanyl-2-fluoropropanoic acid
CID 134107354
3-(3-hydroxy-2-methylpropyl)sulfanylpyrazine-2-carbonitrile
CID 66009684
2-chloro-6-(3-hydroxy-2-methylpropyl)sulfanylpyridine-4-carbonitrile
CID 83076860
4-fluoro-3-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]benzonitrile
CID 66103327
2-chloro-6-(3-hydroxy-2-methylpropyl)sulfanylbenzonitrile
CID 66105509
3-(4-amino-3-methylphenyl)sulfanyl-2-methylpropan-1-ol
CID 66103746
4-hydroxysulfanylbenzonitrile
CID 67172799
4-[1-(1,3-dihydroxypropan-2-ylamino)ethyl]benzonitrile
CID 65310365
2-(3-hydroxy-2-methylpropyl)sulfanyl-4-methoxybenzonitrile
CID 81302476
4-[[1-(4-ethylsulfanylphenyl)ethylamino]methyl]benzonitrile
CID 119114921
4-[(5-hydroxy-4-methylpentyl)amino]benzonitrile
CID 103858479

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-2-methylpropyl)sulfanylbenzonitrile?
The IUPAC name of 4-(3-hydroxy-2-methylpropyl)sulfanylbenzonitrile (CID 66105298) is 4-(3-hydroxy-2-methylpropyl)sulfanylbenzonitrile.
What is the SMILES notation for 4-(3-hydroxy-2-methylpropyl)sulfanylbenzonitrile?
The canonical SMILES for 4-(3-hydroxy-2-methylpropyl)sulfanylbenzonitrile is CC(CO)CSc1ccc(C#N)cc1.
What is the InChIKey of 4-(3-hydroxy-2-methylpropyl)sulfanylbenzonitrile?
The InChIKey is ASGIVSOHQQNIRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NOS/c1-9(7-13)8-14-11-4-2-10(6-12)3-5-11/h2-5,9,13H,7-8H2,1H3.
What are the key properties of 4-(3-hydroxy-2-methylpropyl)sulfanylbenzonitrile?
4-(3-hydroxy-2-methylpropyl)sulfanylbenzonitrile has a molecular weight of 207.30 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-2-methylpropyl)sulfanylbenzonitrile is sourced from PubChem (CID 66105298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).