2,6-dimethyl-6-(phenylsulfanylmethyl)cyclohexa-2,4-dien-1-one

C15H16OS — CID 14568584

IUPAC2,6-dimethyl-6-(phenylsulfanylmethyl)cyclohexa-2,4-dien-1-one
SMILESCC1=CC=CC(C)(CSc2ccccc2)C1=O
InChIInChI=1S/C15H16OS/c1-12-7-6-10-15(2,14(12)16)11-17-13-8-4-3-5-9-13/h3-10H,11H2,1-2H3
InChIKeySHNCTSSCQIDEGX-UHFFFAOYSA-N
MW244.36 g/mol
LogP3.87
Rot. Bonds3

About 2,6-dimethyl-6-(phenylsulfanylmethyl)cyclohexa-2,4-dien-1-one

2,6-dimethyl-6-(phenylsulfanylmethyl)cyclohexa-2,4-dien-1-one (PubChem CID 14568584) has the molecular formula C15H16OS and a molecular weight of 244.36 g/mol. Its IUPAC name is 2,6-dimethyl-6-(phenylsulfanylmethyl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2,6-dimethyl-6-(phenylsulfanylmethyl)cyclohexa-2,4-dien-1-one
PubChem CID14568584
Molecular FormulaC15H16OS
Molecular Weight244.36 g/mol
Exact Mass244.09
IUPAC Name2,6-dimethyl-6-(phenylsulfanylmethyl)cyclohexa-2,4-dien-1-one
SMILESCC1=CC=CC(C)(CSc2ccccc2)C1=O
InChIInChI=1S/C15H16OS/c1-12-7-6-10-15(2,14(12)16)11-17-13-8-4-3-5-9-13/h3-10H,11H2,1-2H3
InChIKeySHNCTSSCQIDEGX-UHFFFAOYSA-N
XLogP3.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-6-(phenylsulfanylmethyl)cyclohexa-2,4-dien-1-one?
The IUPAC name of 2,6-dimethyl-6-(phenylsulfanylmethyl)cyclohexa-2,4-dien-1-one (CID 14568584) is 2,6-dimethyl-6-(phenylsulfanylmethyl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2,6-dimethyl-6-(phenylsulfanylmethyl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 2,6-dimethyl-6-(phenylsulfanylmethyl)cyclohexa-2,4-dien-1-one is CC1=CC=CC(C)(CSc2ccccc2)C1=O.
What is the InChIKey of 2,6-dimethyl-6-(phenylsulfanylmethyl)cyclohexa-2,4-dien-1-one?
The InChIKey is SHNCTSSCQIDEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16OS/c1-12-7-6-10-15(2,14(12)16)11-17-13-8-4-3-5-9-13/h3-10H,11H2,1-2H3.
What are the key properties of 2,6-dimethyl-6-(phenylsulfanylmethyl)cyclohexa-2,4-dien-1-one?
2,6-dimethyl-6-(phenylsulfanylmethyl)cyclohexa-2,4-dien-1-one has a molecular weight of 244.36 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-6-(phenylsulfanylmethyl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 14568584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).