4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]-2-methoxybenzonitrile

C13H17NO2S — CID 106791702

IUPAC4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]-2-methoxybenzonitrile
SMILESCOc1cc(CSCC(C)CO)ccc1C#N
InChIInChI=1S/C13H17NO2S/c1-10(7-15)8-17-9-11-3-4-12(6-14)13(5-11)16-2/h3-5,10,15H,7-9H2,1-2H3
InChIKeyYHAIUXQIPVARGF-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.43
Rot. Bonds6

About 4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]-2-methoxybenzonitrile

4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]-2-methoxybenzonitrile (PubChem CID 106791702) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]-2-methoxybenzonitrile
PubChem CID106791702
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]-2-methoxybenzonitrile
SMILESCOc1cc(CSCC(C)CO)ccc1C#N
InChIInChI=1S/C13H17NO2S/c1-10(7-15)8-17-9-11-3-4-12(6-14)13(5-11)16-2/h3-5,10,15H,7-9H2,1-2H3
InChIKeyYHAIUXQIPVARGF-UHFFFAOYSA-N
XLogP2.43
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-4-(propan-2-ylsulfanylmethyl)benzonitrile
CID 106791640
4-[(5,6-dimethoxypyrazin-2-yl)sulfanylmethyl]-2-methoxybenzonitrile
CID 166951566
(2S)-2-amino-3-[(4-cyano-3-methoxyphenyl)methylsulfanyl]-3-methylbutanoic acid
CID 106443476
4-(iodomethyl)-2-methoxybenzonitrile
CID 106794525
2-(3-hydroxy-2-methylpropyl)sulfanyl-4-methoxybenzonitrile
CID 81302476
3-[(3-cyano-4-methoxyphenyl)methylsulfanyl]propanoic acid
CID 65341033
(2R)-2-[(4-cyano-3-methoxyphenyl)methylamino]propanoic acid
CID 106792601
4-[(2-amino-4-methylphenyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 106791472
methyl 3-[(3-cyano-4-methoxyphenyl)methylsulfanyl]propanoate
CID 65341750
4-(butan-2-yloxymethyl)-2-methoxybenzonitrile
CID 106788590
2-methoxy-5-(3-methylbutan-2-ylsulfanylmethyl)benzonitrile
CID 113285865
4-[(2-amino-4-chlorophenyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 106791459

Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]-2-methoxybenzonitrile?
The IUPAC name of 4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]-2-methoxybenzonitrile (CID 106791702) is 4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]-2-methoxybenzonitrile.
What is the SMILES notation for 4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]-2-methoxybenzonitrile?
The canonical SMILES for 4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]-2-methoxybenzonitrile is COc1cc(CSCC(C)CO)ccc1C#N.
What is the InChIKey of 4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]-2-methoxybenzonitrile?
The InChIKey is YHAIUXQIPVARGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-10(7-15)8-17-9-11-3-4-12(6-14)13(5-11)16-2/h3-5,10,15H,7-9H2,1-2H3.
What are the key properties of 4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]-2-methoxybenzonitrile?
4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]-2-methoxybenzonitrile has a molecular weight of 251.35 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]-2-methoxybenzonitrile is sourced from PubChem (CID 106791702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).