4-methyl-3-(methylsulfanylmethoxy)benzonitrile

C10H11NOS — CID 131020707

IUPAC4-methyl-3-(methylsulfanylmethoxy)benzonitrile
SMILESCSCOc1cc(C#N)ccc1C
InChIInChI=1S/C10H11NOS/c1-8-3-4-9(6-11)5-10(8)12-7-13-2/h3-5H,7H2,1-2H3
InChIKeySTTILXGPVZILRQ-UHFFFAOYSA-N
MW193.27 g/mol
LogP2.57
Rot. Bonds3

About 4-methyl-3-(methylsulfanylmethoxy)benzonitrile

4-methyl-3-(methylsulfanylmethoxy)benzonitrile (PubChem CID 131020707) has the molecular formula C10H11NOS and a molecular weight of 193.27 g/mol. Its IUPAC name is 4-methyl-3-(methylsulfanylmethoxy)benzonitrile.

Molecular Properties

Compound Name4-methyl-3-(methylsulfanylmethoxy)benzonitrile
PubChem CID131020707
Molecular FormulaC10H11NOS
Molecular Weight193.27 g/mol
Exact Mass193.06
IUPAC Name4-methyl-3-(methylsulfanylmethoxy)benzonitrile
SMILESCSCOc1cc(C#N)ccc1C
InChIInChI=1S/C10H11NOS/c1-8-3-4-9(6-11)5-10(8)12-7-13-2/h3-5H,7H2,1-2H3
InChIKeySTTILXGPVZILRQ-UHFFFAOYSA-N
XLogP2.57
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(2,2-difluoroethoxy)-4-methylbenzonitrile
CID 104853689
4-methyl-3-prop-2-ynoxybenzonitrile
CID 104841829
3-aminooxy-4-methylbenzonitrile
CID 130500377
3-(6-chlorohexoxy)-4-methylbenzonitrile
CID 107657561
CID 59749252
CID 59749252
4-methyl-3-(oxiran-2-ylmethoxy)benzonitrile
CID 107657547
3-(9-bromononoxy)-4-methylbenzonitrile
CID 107657579
4-methyl-3-propan-2-yloxybenzonitrile
CID 18424073
4-methyl-3-pyrimidin-2-yloxybenzonitrile
CID 70098309
3-[(3-fluorophenyl)methoxy]-4-methylbenzonitrile
CID 103760064
4-methyl-3-[2-(propan-2-ylamino)ethoxy]benzonitrile
CID 107658267
4-methyl-3-(3-methylbut-3-enoxy)benzonitrile
CID 104922613

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(methylsulfanylmethoxy)benzonitrile?
The IUPAC name of 4-methyl-3-(methylsulfanylmethoxy)benzonitrile (CID 131020707) is 4-methyl-3-(methylsulfanylmethoxy)benzonitrile.
What is the SMILES notation for 4-methyl-3-(methylsulfanylmethoxy)benzonitrile?
The canonical SMILES for 4-methyl-3-(methylsulfanylmethoxy)benzonitrile is CSCOc1cc(C#N)ccc1C.
What is the InChIKey of 4-methyl-3-(methylsulfanylmethoxy)benzonitrile?
The InChIKey is STTILXGPVZILRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NOS/c1-8-3-4-9(6-11)5-10(8)12-7-13-2/h3-5H,7H2,1-2H3.
What are the key properties of 4-methyl-3-(methylsulfanylmethoxy)benzonitrile?
4-methyl-3-(methylsulfanylmethoxy)benzonitrile has a molecular weight of 193.27 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(methylsulfanylmethoxy)benzonitrile is sourced from PubChem (CID 131020707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).