4-methyl-1-(4-methylphenyl)sulfanylhexan-2-one

C14H20OS — CID 66066748

IUPAC4-methyl-1-(4-methylphenyl)sulfanylhexan-2-one
SMILESCCC(C)CC(=O)CSc1ccc(C)cc1
InChIInChI=1S/C14H20OS/c1-4-11(2)9-13(15)10-16-14-7-5-12(3)6-8-14/h5-8,11H,4,9-10H2,1-3H3
InChIKeyKTPOWPMQTFTBHN-UHFFFAOYSA-N
MW236.38 g/mol
LogP4.09
Rot. Bonds6

About 4-methyl-1-(4-methylphenyl)sulfanylhexan-2-one

4-methyl-1-(4-methylphenyl)sulfanylhexan-2-one (PubChem CID 66066748) has the molecular formula C14H20OS and a molecular weight of 236.38 g/mol. Its IUPAC name is 4-methyl-1-(4-methylphenyl)sulfanylhexan-2-one.

Molecular Properties

Compound Name4-methyl-1-(4-methylphenyl)sulfanylhexan-2-one
PubChem CID66066748
Molecular FormulaC14H20OS
Molecular Weight236.38 g/mol
Exact Mass236.12
IUPAC Name4-methyl-1-(4-methylphenyl)sulfanylhexan-2-one
SMILESCCC(C)CC(=O)CSc1ccc(C)cc1
InChIInChI=1S/C14H20OS/c1-4-11(2)9-13(15)10-16-14-7-5-12(3)6-8-14/h5-8,11H,4,9-10H2,1-3H3
InChIKeyKTPOWPMQTFTBHN-UHFFFAOYSA-N
XLogP4.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-1-(4-methylphenyl)sulfanylpentan-2-one
CID 66066545
1-(4-fluorophenyl)sulfanyl-4-methylheptan-2-one
CID 66070133
1-(4-methylphenyl)sulfanyloctan-2-one
CID 66065161
3-[ethyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid
CID 62822270
3-[[2-(4-methylphenyl)sulfanylacetyl]amino]butanoic acid
CID 43240777
2-(4-methylphenyl)sulfanyl-N-pentan-2-ylacetamide
CID 2954459
3-[ethyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-2-methylpropanoic acid
CID 62826480
1-(4-methylphenyl)sulfanyl-4-methylsulfonylbutan-2-one
CID 66064583
4-methyl-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]hexan-2-one
CID 149406146
4-cyclopropyl-1-(4-methylphenyl)sulfanylbutan-2-one
CID 66064775
5-methoxy-1-(4-methylphenyl)sulfanylpentan-2-one
CID 114853994
2-[2-(4-methylphenyl)sulfanylethylsulfanyl]butanoic acid
CID 105353049

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(4-methylphenyl)sulfanylhexan-2-one?
The IUPAC name of 4-methyl-1-(4-methylphenyl)sulfanylhexan-2-one (CID 66066748) is 4-methyl-1-(4-methylphenyl)sulfanylhexan-2-one.
What is the SMILES notation for 4-methyl-1-(4-methylphenyl)sulfanylhexan-2-one?
The canonical SMILES for 4-methyl-1-(4-methylphenyl)sulfanylhexan-2-one is CCC(C)CC(=O)CSc1ccc(C)cc1.
What is the InChIKey of 4-methyl-1-(4-methylphenyl)sulfanylhexan-2-one?
The InChIKey is KTPOWPMQTFTBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20OS/c1-4-11(2)9-13(15)10-16-14-7-5-12(3)6-8-14/h5-8,11H,4,9-10H2,1-3H3.
What are the key properties of 4-methyl-1-(4-methylphenyl)sulfanylhexan-2-one?
4-methyl-1-(4-methylphenyl)sulfanylhexan-2-one has a molecular weight of 236.38 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(4-methylphenyl)sulfanylhexan-2-one is sourced from PubChem (CID 66066748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).