1-(3,4-dimethylphenyl)-2-(oxan-4-ylsulfanyl)ethanone

C15H20O2S — CID 62997185

IUPAC1-(3,4-dimethylphenyl)-2-(oxan-4-ylsulfanyl)ethanone
SMILESCc1ccc(C(=O)CSC2CCOCC2)cc1C
InChIInChI=1S/C15H20O2S/c1-11-3-4-13(9-12(11)2)15(16)10-18-14-5-7-17-8-6-14/h3-4,9,14H,5-8,10H2,1-2H3
InChIKeyGZMYYPKPQFAHKE-UHFFFAOYSA-N
MW264.39 g/mol
LogP3.40
Rot. Bonds4

About 1-(3,4-dimethylphenyl)-2-(oxan-4-ylsulfanyl)ethanone

1-(3,4-dimethylphenyl)-2-(oxan-4-ylsulfanyl)ethanone (PubChem CID 62997185) has the molecular formula C15H20O2S and a molecular weight of 264.39 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-(oxan-4-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-(oxan-4-ylsulfanyl)ethanone
PubChem CID62997185
Molecular FormulaC15H20O2S
Molecular Weight264.39 g/mol
Exact Mass264.12
IUPAC Name1-(3,4-dimethylphenyl)-2-(oxan-4-ylsulfanyl)ethanone
SMILESCc1ccc(C(=O)CSC2CCOCC2)cc1C
InChIInChI=1S/C15H20O2S/c1-11-3-4-13(9-12(11)2)15(16)10-18-14-5-7-17-8-6-14/h3-4,9,14H,5-8,10H2,1-2H3
InChIKeyGZMYYPKPQFAHKE-UHFFFAOYSA-N
XLogP3.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dimethylphenyl)-2-(2-methyloxolan-3-yl)sulfanylethanone
CID 107752409
1-(3-fluorophenyl)-2-(oxan-4-ylsulfanyl)ethanone
CID 62997006
1-(3,4-dimethylphenyl)-2-piperidin-3-ylsulfanylethanone
CID 84755036
1-(2,5-dichlorophenyl)-2-(oxan-4-ylsulfanyl)ethanone
CID 62997176
2-cyclohexylsulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 60645369
2-cyclohexylsulfanyl-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone
CID 65139680
oxolan-3-yl 3,4-dimethylbenzoate
CID 130399833
1-(3,4-dimethylphenyl)-2-[2-(3,4-dimethylphenyl)-2-oxoethyl]selanylethanone
CID 135086680
1-(3,4-dimethylphenyl)-2-(2-methylpropylsulfanyl)ethanone
CID 43412803
2-cyclopentylsulfanyl-1-(2,4-dimethylphenyl)ethanone
CID 60643768
1-(3,4-dimethylphenyl)-2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 93026208
1-(3,4-dimethylphenyl)but-3-yn-1-one
CID 114962056

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-(oxan-4-ylsulfanyl)ethanone?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-(oxan-4-ylsulfanyl)ethanone (CID 62997185) is 1-(3,4-dimethylphenyl)-2-(oxan-4-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-(oxan-4-ylsulfanyl)ethanone?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-(oxan-4-ylsulfanyl)ethanone is Cc1ccc(C(=O)CSC2CCOCC2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-(oxan-4-ylsulfanyl)ethanone?
The InChIKey is GZMYYPKPQFAHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2S/c1-11-3-4-13(9-12(11)2)15(16)10-18-14-5-7-17-8-6-14/h3-4,9,14H,5-8,10H2,1-2H3.
What are the key properties of 1-(3,4-dimethylphenyl)-2-(oxan-4-ylsulfanyl)ethanone?
1-(3,4-dimethylphenyl)-2-(oxan-4-ylsulfanyl)ethanone has a molecular weight of 264.39 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-(oxan-4-ylsulfanyl)ethanone is sourced from PubChem (CID 62997185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).