4-(2-methylphenyl)sulfanyloxane-4-carbonitrile

C13H15NOS — CID 66092792

IUPAC4-(2-methylphenyl)sulfanyloxane-4-carbonitrile
SMILESCc1ccccc1SC1(C#N)CCOCC1
InChIInChI=1S/C13H15NOS/c1-11-4-2-3-5-12(11)16-13(10-14)6-8-15-9-7-13/h2-5H,6-9H2,1H3
InChIKeyFVNDJHNPPKVBLU-UHFFFAOYSA-N
MW233.34 g/mol
LogP3.16
Rot. Bonds2

About 4-(2-methylphenyl)sulfanyloxane-4-carbonitrile

4-(2-methylphenyl)sulfanyloxane-4-carbonitrile (PubChem CID 66092792) has the molecular formula C13H15NOS and a molecular weight of 233.34 g/mol. Its IUPAC name is 4-(2-methylphenyl)sulfanyloxane-4-carbonitrile.

Molecular Properties

Compound Name4-(2-methylphenyl)sulfanyloxane-4-carbonitrile
PubChem CID66092792
Molecular FormulaC13H15NOS
Molecular Weight233.34 g/mol
Exact Mass233.09
IUPAC Name4-(2-methylphenyl)sulfanyloxane-4-carbonitrile
SMILESCc1ccccc1SC1(C#N)CCOCC1
InChIInChI=1S/C13H15NOS/c1-11-4-2-3-5-12(11)16-13(10-14)6-8-15-9-7-13/h2-5H,6-9H2,1H3
InChIKeyFVNDJHNPPKVBLU-UHFFFAOYSA-N
XLogP3.16
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylphenyl)sulfanyloxane-4-carbonitrile?
The IUPAC name of 4-(2-methylphenyl)sulfanyloxane-4-carbonitrile (CID 66092792) is 4-(2-methylphenyl)sulfanyloxane-4-carbonitrile.
What is the SMILES notation for 4-(2-methylphenyl)sulfanyloxane-4-carbonitrile?
The canonical SMILES for 4-(2-methylphenyl)sulfanyloxane-4-carbonitrile is Cc1ccccc1SC1(C#N)CCOCC1.
What is the InChIKey of 4-(2-methylphenyl)sulfanyloxane-4-carbonitrile?
The InChIKey is FVNDJHNPPKVBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NOS/c1-11-4-2-3-5-12(11)16-13(10-14)6-8-15-9-7-13/h2-5H,6-9H2,1H3.
What are the key properties of 4-(2-methylphenyl)sulfanyloxane-4-carbonitrile?
4-(2-methylphenyl)sulfanyloxane-4-carbonitrile has a molecular weight of 233.34 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylphenyl)sulfanyloxane-4-carbonitrile is sourced from PubChem (CID 66092792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).