3-methoxy-4-sulfanylbenzonitrile

C8H7NOS — CID 4713200

IUPAC3-methoxy-4-sulfanylbenzonitrile
SMILESCOc1cc(C#N)ccc1S
InChIInChI=1S/C8H7NOS/c1-10-7-4-6(5-9)2-3-8(7)11/h2-4,11H,1H3
InChIKeyXXJZDWRTSANLRY-UHFFFAOYSA-N
MW165.22 g/mol
LogP1.86
Rot. Bonds1

About 3-methoxy-4-sulfanylbenzonitrile

3-methoxy-4-sulfanylbenzonitrile (PubChem CID 4713200) has the molecular formula C8H7NOS and a molecular weight of 165.22 g/mol. Its IUPAC name is 3-methoxy-4-sulfanylbenzonitrile.

Molecular Properties

Compound Name3-methoxy-4-sulfanylbenzonitrile
PubChem CID4713200
Molecular FormulaC8H7NOS
Molecular Weight165.22 g/mol
Exact Mass165.02
IUPAC Name3-methoxy-4-sulfanylbenzonitrile
SMILESCOc1cc(C#N)ccc1S
InChIInChI=1S/C8H7NOS/c1-10-7-4-6(5-9)2-3-8(7)11/h2-4,11H,1H3
InChIKeyXXJZDWRTSANLRY-UHFFFAOYSA-N
XLogP1.86
TPSA33.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.22
LogP ≤ 51.86
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

3-ethenoxy-4-methoxybenzonitrile
CID 45091196
ethane;3-methoxy-4-(methylamino)benzonitrile
CID 176701430
4-(aminomethyl)-3-methoxybenzonitrile
CID 18424090
4-hydrazinyl-3-methoxybenzonitrile
CID 53404328
(4-cyano-2-methoxyphenyl)borinic acid
CID 144769726
4-(3,4-dimethoxyphenyl)benzonitrile
CID 11195791
3-hydroxy-4-methoxybenzonitrile;methanol
CID 174363107
4-(1-aminoethyl)-3-methoxybenzonitrile
CID 130000093
(4-cyano-2-methoxyphenoxy)boronic acid
CID 153409326
4-[(1R)-1-aminoethyl]-3-methoxybenzonitrile
CID 130815780
4-(aminomethyl)-3-methoxybenzonitrile;hydrochloride
CID 18424089
4-acetyl-3-methoxybenzonitrile
CID 70047109

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-sulfanylbenzonitrile?
The IUPAC name of 3-methoxy-4-sulfanylbenzonitrile (CID 4713200) is 3-methoxy-4-sulfanylbenzonitrile.
What is the SMILES notation for 3-methoxy-4-sulfanylbenzonitrile?
The canonical SMILES for 3-methoxy-4-sulfanylbenzonitrile is COc1cc(C#N)ccc1S.
What is the InChIKey of 3-methoxy-4-sulfanylbenzonitrile?
The InChIKey is XXJZDWRTSANLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NOS/c1-10-7-4-6(5-9)2-3-8(7)11/h2-4,11H,1H3.
What are the key properties of 3-methoxy-4-sulfanylbenzonitrile?
3-methoxy-4-sulfanylbenzonitrile has a molecular weight of 165.22 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-sulfanylbenzonitrile is sourced from PubChem (CID 4713200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).