3-(1,2-dihydroxy-3-sulfanylpropyl)-4-methoxybenzonitrile

C11H13NO3S — CID 170820366

IUPAC3-(1,2-dihydroxy-3-sulfanylpropyl)-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1C(O)C(O)CS
InChIInChI=1S/C11H13NO3S/c1-15-10-3-2-7(5-12)4-8(10)11(14)9(13)6-16/h2-4,9,11,13-14,16H,6H2,1H3
InChIKeyUHOAQNLJSNXRIQ-UHFFFAOYSA-N
MW239.30 g/mol
LogP0.89
Rot. Bonds4

About 3-(1,2-dihydroxy-3-sulfanylpropyl)-4-methoxybenzonitrile

3-(1,2-dihydroxy-3-sulfanylpropyl)-4-methoxybenzonitrile (PubChem CID 170820366) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is 3-(1,2-dihydroxy-3-sulfanylpropyl)-4-methoxybenzonitrile.

Molecular Properties

Compound Name3-(1,2-dihydroxy-3-sulfanylpropyl)-4-methoxybenzonitrile
PubChem CID170820366
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name3-(1,2-dihydroxy-3-sulfanylpropyl)-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1C(O)C(O)CS
InChIInChI=1S/C11H13NO3S/c1-15-10-3-2-7(5-12)4-8(10)11(14)9(13)6-16/h2-4,9,11,13-14,16H,6H2,1H3
InChIKeyUHOAQNLJSNXRIQ-UHFFFAOYSA-N
XLogP0.89
TPSA73.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-(3-cyano-1,2-dihydroxypropyl)-4-methoxybenzonitrile
CID 171901456
4-methoxy-3-(1,2,3-trihydroxypropyl)benzonitrile
CID 170818330
4-methoxy-3-(1,2,4-trihydroxybutyl)benzonitrile
CID 171872790
1-(2-methoxy-5-methylphenyl)-3-sulfanylpropane-1,2-diol
CID 170819807
3-(1,2-dihydroxy-3-sulfanylpropyl)-4-fluorobenzonitrile
CID 170819899
3-(3-amino-1,2-dihydroxypropyl)-4-hydroxy-5-methoxybenzonitrile
CID 170828703
4-(5-amino-2-methoxyphenyl)-3,4-dihydroxybutanenitrile
CID 171901094
benzyl N-[3-(5-cyano-2-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171856412
3-(4-amino-1,2-dihydroxybutyl)-4-hydroxy-5-methoxybenzonitrile
CID 171881939
3-(4-bromo-1,2-dihydroxybutyl)-4-hydroxy-5-methoxybenzonitrile
CID 171892691
methyl 2-(5-cyano-2-methoxyphenyl)hexanoate
CID 106951150
2-(5-cyano-2-methoxyphenyl)pentanoic acid
CID 106951145

Frequently Asked Questions

What is the IUPAC name of 3-(1,2-dihydroxy-3-sulfanylpropyl)-4-methoxybenzonitrile?
The IUPAC name of 3-(1,2-dihydroxy-3-sulfanylpropyl)-4-methoxybenzonitrile (CID 170820366) is 3-(1,2-dihydroxy-3-sulfanylpropyl)-4-methoxybenzonitrile.
What is the SMILES notation for 3-(1,2-dihydroxy-3-sulfanylpropyl)-4-methoxybenzonitrile?
The canonical SMILES for 3-(1,2-dihydroxy-3-sulfanylpropyl)-4-methoxybenzonitrile is COc1ccc(C#N)cc1C(O)C(O)CS.
What is the InChIKey of 3-(1,2-dihydroxy-3-sulfanylpropyl)-4-methoxybenzonitrile?
The InChIKey is UHOAQNLJSNXRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-15-10-3-2-7(5-12)4-8(10)11(14)9(13)6-16/h2-4,9,11,13-14,16H,6H2,1H3.
What are the key properties of 3-(1,2-dihydroxy-3-sulfanylpropyl)-4-methoxybenzonitrile?
3-(1,2-dihydroxy-3-sulfanylpropyl)-4-methoxybenzonitrile has a molecular weight of 239.30 g/mol, XLogP of 0.89, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-dihydroxy-3-sulfanylpropyl)-4-methoxybenzonitrile is sourced from PubChem (CID 170820366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).