2-methyl-4-(3-sulfanylphenyl)oxane-4-carbonitrile

C13H15NOS — CID 67091360

IUPAC2-methyl-4-(3-sulfanylphenyl)oxane-4-carbonitrile
SMILESCC1CC(C#N)(c2cccc(S)c2)CCO1
InChIInChI=1S/C13H15NOS/c1-10-8-13(9-14,5-6-15-10)11-3-2-4-12(16)7-11/h2-4,7,10,16H,5-6,8H2,1H3
InChIKeyJWLSGSYDMYGUSP-UHFFFAOYSA-N
MW233.34 g/mol
LogP2.94
Rot. Bonds1

About 2-methyl-4-(3-sulfanylphenyl)oxane-4-carbonitrile

2-methyl-4-(3-sulfanylphenyl)oxane-4-carbonitrile (PubChem CID 67091360) has the molecular formula C13H15NOS and a molecular weight of 233.34 g/mol. Its IUPAC name is 2-methyl-4-(3-sulfanylphenyl)oxane-4-carbonitrile.

Molecular Properties

Compound Name2-methyl-4-(3-sulfanylphenyl)oxane-4-carbonitrile
PubChem CID67091360
Molecular FormulaC13H15NOS
Molecular Weight233.34 g/mol
Exact Mass233.09
IUPAC Name2-methyl-4-(3-sulfanylphenyl)oxane-4-carbonitrile
SMILESCC1CC(C#N)(c2cccc(S)c2)CCO1
InChIInChI=1S/C13H15NOS/c1-10-8-13(9-14,5-6-15-10)11-3-2-4-12(16)7-11/h2-4,7,10,16H,5-6,8H2,1H3
InChIKeyJWLSGSYDMYGUSP-UHFFFAOYSA-N
XLogP2.94
TPSA33.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(3-sulfanylphenyl)oxane-4-carbonitrile?
The IUPAC name of 2-methyl-4-(3-sulfanylphenyl)oxane-4-carbonitrile (CID 67091360) is 2-methyl-4-(3-sulfanylphenyl)oxane-4-carbonitrile.
What is the SMILES notation for 2-methyl-4-(3-sulfanylphenyl)oxane-4-carbonitrile?
The canonical SMILES for 2-methyl-4-(3-sulfanylphenyl)oxane-4-carbonitrile is CC1CC(C#N)(c2cccc(S)c2)CCO1.
What is the InChIKey of 2-methyl-4-(3-sulfanylphenyl)oxane-4-carbonitrile?
The InChIKey is JWLSGSYDMYGUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NOS/c1-10-8-13(9-14,5-6-15-10)11-3-2-4-12(16)7-11/h2-4,7,10,16H,5-6,8H2,1H3.
What are the key properties of 2-methyl-4-(3-sulfanylphenyl)oxane-4-carbonitrile?
2-methyl-4-(3-sulfanylphenyl)oxane-4-carbonitrile has a molecular weight of 233.34 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(3-sulfanylphenyl)oxane-4-carbonitrile is sourced from PubChem (CID 67091360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).