4-methoxy-6-(4-methylphenyl)sulfanylhexan-2-one

C14H20O2S — CID 23572360

IUPAC4-methoxy-6-(4-methylphenyl)sulfanylhexan-2-one
SMILESCOC(CCSc1ccc(C)cc1)CC(C)=O
InChIInChI=1S/C14H20O2S/c1-11-4-6-14(7-5-11)17-9-8-13(16-3)10-12(2)15/h4-7,13H,8-10H2,1-3H3
InChIKeyJUFXGSGFAKTINF-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.47
Rot. Bonds7

About 4-methoxy-6-(4-methylphenyl)sulfanylhexan-2-one

4-methoxy-6-(4-methylphenyl)sulfanylhexan-2-one (PubChem CID 23572360) has the molecular formula C14H20O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is 4-methoxy-6-(4-methylphenyl)sulfanylhexan-2-one.

Molecular Properties

Compound Name4-methoxy-6-(4-methylphenyl)sulfanylhexan-2-one
PubChem CID23572360
Molecular FormulaC14H20O2S
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC Name4-methoxy-6-(4-methylphenyl)sulfanylhexan-2-one
SMILESCOC(CCSc1ccc(C)cc1)CC(C)=O
InChIInChI=1S/C14H20O2S/c1-11-4-6-14(7-5-11)17-9-8-13(16-3)10-12(2)15/h4-7,13H,8-10H2,1-3H3
InChIKeyJUFXGSGFAKTINF-UHFFFAOYSA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-6-(4-methylphenyl)sulfanylhexan-2-one?
The IUPAC name of 4-methoxy-6-(4-methylphenyl)sulfanylhexan-2-one (CID 23572360) is 4-methoxy-6-(4-methylphenyl)sulfanylhexan-2-one.
What is the SMILES notation for 4-methoxy-6-(4-methylphenyl)sulfanylhexan-2-one?
The canonical SMILES for 4-methoxy-6-(4-methylphenyl)sulfanylhexan-2-one is COC(CCSc1ccc(C)cc1)CC(C)=O.
What is the InChIKey of 4-methoxy-6-(4-methylphenyl)sulfanylhexan-2-one?
The InChIKey is JUFXGSGFAKTINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2S/c1-11-4-6-14(7-5-11)17-9-8-13(16-3)10-12(2)15/h4-7,13H,8-10H2,1-3H3.
What are the key properties of 4-methoxy-6-(4-methylphenyl)sulfanylhexan-2-one?
4-methoxy-6-(4-methylphenyl)sulfanylhexan-2-one has a molecular weight of 252.38 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-6-(4-methylphenyl)sulfanylhexan-2-one is sourced from PubChem (CID 23572360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).