6-(4-propan-2-ylphenyl)sulfanylhexan-2-one

C15H22OS — CID 43794030

IUPAC6-(4-propan-2-ylphenyl)sulfanylhexan-2-one
SMILESCC(=O)CCCCSc1ccc(C(C)C)cc1
InChIInChI=1S/C15H22OS/c1-12(2)14-7-9-15(10-8-14)17-11-5-4-6-13(3)16/h7-10,12H,4-6,11H2,1-3H3
InChIKeyREBRJSPYLZNBAW-UHFFFAOYSA-N
MW250.41 g/mol
LogP4.66
Rot. Bonds7

About 6-(4-propan-2-ylphenyl)sulfanylhexan-2-one

6-(4-propan-2-ylphenyl)sulfanylhexan-2-one (PubChem CID 43794030) has the molecular formula C15H22OS and a molecular weight of 250.41 g/mol. Its IUPAC name is 6-(4-propan-2-ylphenyl)sulfanylhexan-2-one.

Molecular Properties

Compound Name6-(4-propan-2-ylphenyl)sulfanylhexan-2-one
PubChem CID43794030
Molecular FormulaC15H22OS
Molecular Weight250.41 g/mol
Exact Mass250.14
IUPAC Name6-(4-propan-2-ylphenyl)sulfanylhexan-2-one
SMILESCC(=O)CCCCSc1ccc(C(C)C)cc1
InChIInChI=1S/C15H22OS/c1-12(2)14-7-9-15(10-8-14)17-11-5-4-6-13(3)16/h7-10,12H,4-6,11H2,1-3H3
InChIKeyREBRJSPYLZNBAW-UHFFFAOYSA-N
XLogP4.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 54.66
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

6-(4-propan-2-ylphenyl)sulfanylhexan-3-one
CID 106802206
N'-hydroxy-5-(4-propan-2-ylphenyl)sulfanylpentanimidamide
CID 54966132
5-(4-tert-butylphenyl)sulfanylpentan-2-one
CID 43425963
1-(4-methylpentylsulfanyl)-4-propan-2-ylbenzene
CID 22891048
N-propan-2-yl-3-(4-propan-2-ylphenyl)sulfanylpropan-1-amine
CID 61386053
5-(3,4-difluorophenyl)sulfanylpentan-2-one
CID 43425972
2-ethyl-2-(methylamino)-5-(4-propan-2-ylphenyl)sulfanylpentanoic acid
CID 106807340
2,2-dimethyl-6-(4-propan-2-ylphenyl)sulfanylhexan-1-amine
CID 106713289
methyl 7-(4-chlorophenyl)sulfanylheptanoate
CID 10334222
methyl 7-(4-aminophenyl)sulfanylheptanoate
CID 118515669
5-(2,3-dihydro-1H-inden-5-ylsulfanyl)pentan-2-one
CID 43425970
4-methoxy-6-phenylsulfanylhexan-2-one;5-phenylsulfanylpentanoic acid
CID 158882439

Frequently Asked Questions

What is the IUPAC name of 6-(4-propan-2-ylphenyl)sulfanylhexan-2-one?
The IUPAC name of 6-(4-propan-2-ylphenyl)sulfanylhexan-2-one (CID 43794030) is 6-(4-propan-2-ylphenyl)sulfanylhexan-2-one.
What is the SMILES notation for 6-(4-propan-2-ylphenyl)sulfanylhexan-2-one?
The canonical SMILES for 6-(4-propan-2-ylphenyl)sulfanylhexan-2-one is CC(=O)CCCCSc1ccc(C(C)C)cc1.
What is the InChIKey of 6-(4-propan-2-ylphenyl)sulfanylhexan-2-one?
The InChIKey is REBRJSPYLZNBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22OS/c1-12(2)14-7-9-15(10-8-14)17-11-5-4-6-13(3)16/h7-10,12H,4-6,11H2,1-3H3.
What are the key properties of 6-(4-propan-2-ylphenyl)sulfanylhexan-2-one?
6-(4-propan-2-ylphenyl)sulfanylhexan-2-one has a molecular weight of 250.41 g/mol, XLogP of 4.66, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-propan-2-ylphenyl)sulfanylhexan-2-one is sourced from PubChem (CID 43794030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).