3-methyl-6-phenylsulfanylhexan-2-one

C13H18OS — CID 10609090

IUPAC3-methyl-6-phenylsulfanylhexan-2-one
SMILESCC(=O)C(C)CCCSc1ccccc1
InChIInChI=1S/C13H18OS/c1-11(12(2)14)7-6-10-15-13-8-4-3-5-9-13/h3-5,8-9,11H,6-7,10H2,1-2H3
InChIKeyDIPROUHFRPVOLH-UHFFFAOYSA-N
MW222.35 g/mol
LogP3.78
Rot. Bonds6

About 3-methyl-6-phenylsulfanylhexan-2-one

3-methyl-6-phenylsulfanylhexan-2-one (PubChem CID 10609090) has the molecular formula C13H18OS and a molecular weight of 222.35 g/mol. Its IUPAC name is 3-methyl-6-phenylsulfanylhexan-2-one.

Molecular Properties

Compound Name3-methyl-6-phenylsulfanylhexan-2-one
PubChem CID10609090
Molecular FormulaC13H18OS
Molecular Weight222.35 g/mol
Exact Mass222.11
IUPAC Name3-methyl-6-phenylsulfanylhexan-2-one
SMILESCC(=O)C(C)CCCSc1ccccc1
InChIInChI=1S/C13H18OS/c1-11(12(2)14)7-6-10-15-13-8-4-3-5-9-13/h3-5,8-9,11H,6-7,10H2,1-2H3
InChIKeyDIPROUHFRPVOLH-UHFFFAOYSA-N
XLogP3.78
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.35
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-Phenylthiopropan-2-one
CID 247129
S-Phenyl thioisobutyrate
CID 11105960
2-(Phenylthio)cyclododecanone
CID 317517
3-(Benzylsulfanyl)pentane-2,4-dione
CID 75454473
2-Methyl-3-(phenylsulfanyl)cyclopentan-1-one
CID 64904469
4-(Phenylsulfanyl)butan-2-one
CID 239872
6-Ethyl-4-methyl-5-phenylsulfanyl-cyclohex-4-ene-1,3-dione
CID 3008267
4-(Benzylsulfanyl)butan-2-one
CID 275201
S-phenyl cyclohexanecarbothioate
CID 10900146
3-Methyl-1-phenylsulfanyl-butan-2-one
CID 551265
Cyclopentanone, 2-(phenylthio)-
CID 586052
2-Butanone, 3-(phenylthio)-
CID 586310

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-phenylsulfanylhexan-2-one?
The IUPAC name of 3-methyl-6-phenylsulfanylhexan-2-one (CID 10609090) is 3-methyl-6-phenylsulfanylhexan-2-one.
What is the SMILES notation for 3-methyl-6-phenylsulfanylhexan-2-one?
The canonical SMILES for 3-methyl-6-phenylsulfanylhexan-2-one is CC(=O)C(C)CCCSc1ccccc1.
What is the InChIKey of 3-methyl-6-phenylsulfanylhexan-2-one?
The InChIKey is DIPROUHFRPVOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18OS/c1-11(12(2)14)7-6-10-15-13-8-4-3-5-9-13/h3-5,8-9,11H,6-7,10H2,1-2H3.
What are the key properties of 3-methyl-6-phenylsulfanylhexan-2-one?
3-methyl-6-phenylsulfanylhexan-2-one has a molecular weight of 222.35 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-phenylsulfanylhexan-2-one is sourced from PubChem (CID 10609090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).