1-cyclobutyl-3-(2-methylphenyl)sulfanylpropan-2-one

C14H18OS — CID 66096093

IUPAC1-cyclobutyl-3-(2-methylphenyl)sulfanylpropan-2-one
SMILESCc1ccccc1SCC(=O)CC1CCC1
InChIInChI=1S/C14H18OS/c1-11-5-2-3-8-14(11)16-10-13(15)9-12-6-4-7-12/h2-3,5,8,12H,4,6-7,9-10H2,1H3
InChIKeyMAYRUIPQRHYCOL-UHFFFAOYSA-N
MW234.36 g/mol
LogP3.85
Rot. Bonds5

About 1-cyclobutyl-3-(2-methylphenyl)sulfanylpropan-2-one

1-cyclobutyl-3-(2-methylphenyl)sulfanylpropan-2-one (PubChem CID 66096093) has the molecular formula C14H18OS and a molecular weight of 234.36 g/mol. Its IUPAC name is 1-cyclobutyl-3-(2-methylphenyl)sulfanylpropan-2-one.

Molecular Properties

Compound Name1-cyclobutyl-3-(2-methylphenyl)sulfanylpropan-2-one
PubChem CID66096093
Molecular FormulaC14H18OS
Molecular Weight234.36 g/mol
Exact Mass234.11
IUPAC Name1-cyclobutyl-3-(2-methylphenyl)sulfanylpropan-2-one
SMILESCc1ccccc1SCC(=O)CC1CCC1
InChIInChI=1S/C14H18OS/c1-11-5-2-3-8-14(11)16-10-13(15)9-12-6-4-7-12/h2-3,5,8,12H,4,6-7,9-10H2,1H3
InChIKeyMAYRUIPQRHYCOL-UHFFFAOYSA-N
XLogP3.85
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.36
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-cyclopentyl-3-(2-methylphenyl)sulfanylpropan-2-one
CID 66095879
1-cyclopropyl-3-(2-methylphenyl)sulfanylpropan-2-one
CID 66095262
1-cycloheptyl-2-(2-methylphenyl)sulfanylethanone
CID 82932173
1-cyclobutyl-4-(2-methylphenyl)butan-2-one
CID 105102936
2-(2-methylphenyl)sulfanyl-N-[[(3R)-1-methylpiperidin-3-yl]methyl]acetamide
CID 95208865
6,6-dimethyl-1-(2-methylphenyl)sulfanylheptan-2-one
CID 114209828
2-cyclobutyl-1-(2-methylphenyl)ethanone
CID 65460155
1-[(4R)-4-(dimethylamino)azepan-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 95714495
1-cyclopentyl-3-(2,6-dimethylphenyl)propan-2-one
CID 115792473
2-[1-[2-(2-methylphenyl)sulfanylacetyl]piperidin-2-yl]acetic acid
CID 61011351
1-(2-fluorophenyl)-3-(2-methylphenyl)sulfanylpropan-2-one
CID 60892959
1-(3-hydroxyazetidin-1-yl)-2-(2-methylphenyl)sulfanylethanone
CID 63106968

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-3-(2-methylphenyl)sulfanylpropan-2-one?
The IUPAC name of 1-cyclobutyl-3-(2-methylphenyl)sulfanylpropan-2-one (CID 66096093) is 1-cyclobutyl-3-(2-methylphenyl)sulfanylpropan-2-one.
What is the SMILES notation for 1-cyclobutyl-3-(2-methylphenyl)sulfanylpropan-2-one?
The canonical SMILES for 1-cyclobutyl-3-(2-methylphenyl)sulfanylpropan-2-one is Cc1ccccc1SCC(=O)CC1CCC1.
What is the InChIKey of 1-cyclobutyl-3-(2-methylphenyl)sulfanylpropan-2-one?
The InChIKey is MAYRUIPQRHYCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18OS/c1-11-5-2-3-8-14(11)16-10-13(15)9-12-6-4-7-12/h2-3,5,8,12H,4,6-7,9-10H2,1H3.
What are the key properties of 1-cyclobutyl-3-(2-methylphenyl)sulfanylpropan-2-one?
1-cyclobutyl-3-(2-methylphenyl)sulfanylpropan-2-one has a molecular weight of 234.36 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-3-(2-methylphenyl)sulfanylpropan-2-one is sourced from PubChem (CID 66096093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).