3,5,5-trimethyl-2-(phenylsulfanylmethyl)cyclohex-2-en-1-one

C16H20OS — CID 15673983

IUPAC3,5,5-trimethyl-2-(phenylsulfanylmethyl)cyclohex-2-en-1-one
SMILESCC1=C(CSc2ccccc2)C(=O)CC(C)(C)C1
InChIInChI=1S/C16H20OS/c1-12-9-16(2,3)10-15(17)14(12)11-18-13-7-5-4-6-8-13/h4-8H,9-11H2,1-3H3
InChIKeyWEVFDEDLUSDZMJ-UHFFFAOYSA-N
MW260.40 g/mol
LogP4.48
Rot. Bonds3

About 3,5,5-trimethyl-2-(phenylsulfanylmethyl)cyclohex-2-en-1-one

3,5,5-trimethyl-2-(phenylsulfanylmethyl)cyclohex-2-en-1-one (PubChem CID 15673983) has the molecular formula C16H20OS and a molecular weight of 260.40 g/mol. Its IUPAC name is 3,5,5-trimethyl-2-(phenylsulfanylmethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3,5,5-trimethyl-2-(phenylsulfanylmethyl)cyclohex-2-en-1-one
PubChem CID15673983
Molecular FormulaC16H20OS
Molecular Weight260.40 g/mol
Exact Mass260.12
IUPAC Name3,5,5-trimethyl-2-(phenylsulfanylmethyl)cyclohex-2-en-1-one
SMILESCC1=C(CSc2ccccc2)C(=O)CC(C)(C)C1
InChIInChI=1S/C16H20OS/c1-12-9-16(2,3)10-15(17)14(12)11-18-13-7-5-4-6-8-13/h4-8H,9-11H2,1-3H3
InChIKeyWEVFDEDLUSDZMJ-UHFFFAOYSA-N
XLogP4.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,5,5-trimethyl-2-(phenylsulfanylmethyl)cyclohex-2-en-1-one?
The IUPAC name of 3,5,5-trimethyl-2-(phenylsulfanylmethyl)cyclohex-2-en-1-one (CID 15673983) is 3,5,5-trimethyl-2-(phenylsulfanylmethyl)cyclohex-2-en-1-one.
What is the SMILES notation for 3,5,5-trimethyl-2-(phenylsulfanylmethyl)cyclohex-2-en-1-one?
The canonical SMILES for 3,5,5-trimethyl-2-(phenylsulfanylmethyl)cyclohex-2-en-1-one is CC1=C(CSc2ccccc2)C(=O)CC(C)(C)C1.
What is the InChIKey of 3,5,5-trimethyl-2-(phenylsulfanylmethyl)cyclohex-2-en-1-one?
The InChIKey is WEVFDEDLUSDZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20OS/c1-12-9-16(2,3)10-15(17)14(12)11-18-13-7-5-4-6-8-13/h4-8H,9-11H2,1-3H3.
What are the key properties of 3,5,5-trimethyl-2-(phenylsulfanylmethyl)cyclohex-2-en-1-one?
3,5,5-trimethyl-2-(phenylsulfanylmethyl)cyclohex-2-en-1-one has a molecular weight of 260.40 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5-trimethyl-2-(phenylsulfanylmethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 15673983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).