3-methoxy-5-methyl-2-sulfanylbenzonitrile

C9H9NOS — CID 171027051

IUPAC3-methoxy-5-methyl-2-sulfanylbenzonitrile
SMILESCOc1cc(C)cc(C#N)c1S
InChIInChI=1S/C9H9NOS/c1-6-3-7(5-10)9(12)8(4-6)11-2/h3-4,12H,1-2H3
InChIKeyLSBJQGFGIRFYBR-UHFFFAOYSA-N
MW179.24 g/mol
LogP2.16
Rot. Bonds1

About 3-methoxy-5-methyl-2-sulfanylbenzonitrile

3-methoxy-5-methyl-2-sulfanylbenzonitrile (PubChem CID 171027051) has the molecular formula C9H9NOS and a molecular weight of 179.24 g/mol. Its IUPAC name is 3-methoxy-5-methyl-2-sulfanylbenzonitrile.

Molecular Properties

Compound Name3-methoxy-5-methyl-2-sulfanylbenzonitrile
PubChem CID171027051
Molecular FormulaC9H9NOS
Molecular Weight179.24 g/mol
Exact Mass179.04
IUPAC Name3-methoxy-5-methyl-2-sulfanylbenzonitrile
SMILESCOc1cc(C)cc(C#N)c1S
InChIInChI=1S/C9H9NOS/c1-6-3-7(5-10)9(12)8(4-6)11-2/h3-4,12H,1-2H3
InChIKeyLSBJQGFGIRFYBR-UHFFFAOYSA-N
XLogP2.16
TPSA33.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-3-methoxy-5-methylbenzonitrile
CID 121227165
2-(hydroxymethyl)-3-methoxy-5-methylbenzonitrile
CID 131532473
2-iodo-6-methoxy-4-methylbenzenethiol
CID 171012224
2-methoxy-4,6-dimethylbenzonitrile
CID 50883188
2-(3-cyano-5-methyl-2-sulfanylphenyl)acetic acid
CID 130952690
2,5-dimethoxy-3,4-dimethylbenzonitrile
CID 117282326
2-bromo-6-methoxy-4-methylbenzonitrile
CID 131293442
5,8-dimethoxynaphthalene-2,3-dicarbonitrile
CID 15323116
2,4-diamino-5-methoxybenzonitrile
CID 171011985
1,3-dimethoxy-2,5-dimethylbenzene
CID 524839
2-(2-methoxy-4-methylphenyl)benzonitrile
CID 19389898
5-methoxy-2-(2-methoxy-4,6-dimethylphenyl)pyridine-4-carbonitrile
CID 116864702

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-methyl-2-sulfanylbenzonitrile?
The IUPAC name of 3-methoxy-5-methyl-2-sulfanylbenzonitrile (CID 171027051) is 3-methoxy-5-methyl-2-sulfanylbenzonitrile.
What is the SMILES notation for 3-methoxy-5-methyl-2-sulfanylbenzonitrile?
The canonical SMILES for 3-methoxy-5-methyl-2-sulfanylbenzonitrile is COc1cc(C)cc(C#N)c1S.
What is the InChIKey of 3-methoxy-5-methyl-2-sulfanylbenzonitrile?
The InChIKey is LSBJQGFGIRFYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NOS/c1-6-3-7(5-10)9(12)8(4-6)11-2/h3-4,12H,1-2H3.
What are the key properties of 3-methoxy-5-methyl-2-sulfanylbenzonitrile?
3-methoxy-5-methyl-2-sulfanylbenzonitrile has a molecular weight of 179.24 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-methyl-2-sulfanylbenzonitrile is sourced from PubChem (CID 171027051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).