1-(4-methylphenyl)-3-propan-2-ylsulfanylpropan-2-one

C13H18OS — CID 65134686

IUPAC1-(4-methylphenyl)-3-propan-2-ylsulfanylpropan-2-one
SMILESCc1ccc(CC(=O)CSC(C)C)cc1
InChIInChI=1S/C13H18OS/c1-10(2)15-9-13(14)8-12-6-4-11(3)5-7-12/h4-7,10H,8-9H2,1-3H3
InChIKeyZGTFUPSOBHCRBL-UHFFFAOYSA-N
MW222.35 g/mol
LogP3.25
Rot. Bonds5

About 1-(4-methylphenyl)-3-propan-2-ylsulfanylpropan-2-one

1-(4-methylphenyl)-3-propan-2-ylsulfanylpropan-2-one (PubChem CID 65134686) has the molecular formula C13H18OS and a molecular weight of 222.35 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-propan-2-ylsulfanylpropan-2-one.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-propan-2-ylsulfanylpropan-2-one
PubChem CID65134686
Molecular FormulaC13H18OS
Molecular Weight222.35 g/mol
Exact Mass222.11
IUPAC Name1-(4-methylphenyl)-3-propan-2-ylsulfanylpropan-2-one
SMILESCc1ccc(CC(=O)CSC(C)C)cc1
InChIInChI=1S/C13H18OS/c1-10(2)15-9-13(14)8-12-6-4-11(3)5-7-12/h4-7,10H,8-9H2,1-3H3
InChIKeyZGTFUPSOBHCRBL-UHFFFAOYSA-N
XLogP3.25
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.35
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,5-bis(4-methylphenyl)pentane-2,4-dione
CID 158369503
1-(4-methylphenyl)-3-[4-(2-methylpropyl)phenyl]propan-2-one
CID 159697261
1-(4-methylphenyl)-2-propan-2-ylsulfanylethanone
CID 60885588
1-(4-ethylphenyl)-3-(4-methylphenyl)propan-2-one
CID 55061865
5-amino-4-methyl-1-(4-methylphenyl)pentan-2-one
CID 116596617
1-butan-2-ylsulfanyl-3-(4-fluorophenyl)propan-2-one
CID 43802024
1-(5-fluoro-2-methylphenyl)-3-propan-2-ylsulfanylpropan-2-one
CID 105373242
1-(5-bromo-3-pyridinyl)-3-propan-2-ylsulfanylpropan-2-one
CID 104798958
ethane;1-(4-methylphenyl)pentane-2,4-dione
CID 142280927
4-chloro-1-(4-methylphenyl)butan-2-one
CID 57318013
1-(4-tert-butylphenyl)-3-(4-methylphenyl)propan-2-one
CID 63409816
1-(4-methylphenyl)undecan-2-one
CID 63409898

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-propan-2-ylsulfanylpropan-2-one?
The IUPAC name of 1-(4-methylphenyl)-3-propan-2-ylsulfanylpropan-2-one (CID 65134686) is 1-(4-methylphenyl)-3-propan-2-ylsulfanylpropan-2-one.
What is the SMILES notation for 1-(4-methylphenyl)-3-propan-2-ylsulfanylpropan-2-one?
The canonical SMILES for 1-(4-methylphenyl)-3-propan-2-ylsulfanylpropan-2-one is Cc1ccc(CC(=O)CSC(C)C)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-propan-2-ylsulfanylpropan-2-one?
The InChIKey is ZGTFUPSOBHCRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18OS/c1-10(2)15-9-13(14)8-12-6-4-11(3)5-7-12/h4-7,10H,8-9H2,1-3H3.
What are the key properties of 1-(4-methylphenyl)-3-propan-2-ylsulfanylpropan-2-one?
1-(4-methylphenyl)-3-propan-2-ylsulfanylpropan-2-one has a molecular weight of 222.35 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-propan-2-ylsulfanylpropan-2-one is sourced from PubChem (CID 65134686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).