6-(4-propan-2-ylphenyl)sulfanylhexan-3-one

C15H22OS — CID 106802206

IUPAC6-(4-propan-2-ylphenyl)sulfanylhexan-3-one
SMILESCCC(=O)CCCSc1ccc(C(C)C)cc1
InChIInChI=1S/C15H22OS/c1-4-14(16)6-5-11-17-15-9-7-13(8-10-15)12(2)3/h7-10,12H,4-6,11H2,1-3H3
InChIKeyJURSKAQWYGUSPN-UHFFFAOYSA-N
MW250.41 g/mol
LogP4.66
Rot. Bonds7

About 6-(4-propan-2-ylphenyl)sulfanylhexan-3-one

6-(4-propan-2-ylphenyl)sulfanylhexan-3-one (PubChem CID 106802206) has the molecular formula C15H22OS and a molecular weight of 250.41 g/mol. Its IUPAC name is 6-(4-propan-2-ylphenyl)sulfanylhexan-3-one.

Molecular Properties

Compound Name6-(4-propan-2-ylphenyl)sulfanylhexan-3-one
PubChem CID106802206
Molecular FormulaC15H22OS
Molecular Weight250.41 g/mol
Exact Mass250.14
IUPAC Name6-(4-propan-2-ylphenyl)sulfanylhexan-3-one
SMILESCCC(=O)CCCSc1ccc(C(C)C)cc1
InChIInChI=1S/C15H22OS/c1-4-14(16)6-5-11-17-15-9-7-13(8-10-15)12(2)3/h7-10,12H,4-6,11H2,1-3H3
InChIKeyJURSKAQWYGUSPN-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-2-one
CID 43794030
6-pyridin-4-ylsulfanylhexan-3-one
CID 104623642
1-(4-methylpentylsulfanyl)-4-propan-2-ylbenzene
CID 22891048
6-(2,3-dihydro-1H-inden-5-ylsulfanyl)hexan-3-one
CID 104623542
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)hexan-3-one
CID 113434111
2-ethyl-2-(methylamino)-5-(4-propan-2-ylphenyl)sulfanylpentanoic acid
CID 106807340
6-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)hexan-3-one
CID 113434087
6-(3-methoxyphenyl)sulfanylhexan-3-one
CID 104623576
N'-hydroxy-5-(4-propan-2-ylphenyl)sulfanylpentanimidamide
CID 54966132
6-(2-methylfuran-3-yl)sulfanylhexan-3-one
CID 104922699
N-propan-2-yl-3-(4-propan-2-ylphenyl)sulfanylpropan-1-amine
CID 61386053
3-phenylsulfanyl-N-(4-propan-2-ylphenyl)propanamide
CID 23973484

Frequently Asked Questions

What is the IUPAC name of 6-(4-propan-2-ylphenyl)sulfanylhexan-3-one?
The IUPAC name of 6-(4-propan-2-ylphenyl)sulfanylhexan-3-one (CID 106802206) is 6-(4-propan-2-ylphenyl)sulfanylhexan-3-one.
What is the SMILES notation for 6-(4-propan-2-ylphenyl)sulfanylhexan-3-one?
The canonical SMILES for 6-(4-propan-2-ylphenyl)sulfanylhexan-3-one is CCC(=O)CCCSc1ccc(C(C)C)cc1.
What is the InChIKey of 6-(4-propan-2-ylphenyl)sulfanylhexan-3-one?
The InChIKey is JURSKAQWYGUSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22OS/c1-4-14(16)6-5-11-17-15-9-7-13(8-10-15)12(2)3/h7-10,12H,4-6,11H2,1-3H3.
What are the key properties of 6-(4-propan-2-ylphenyl)sulfanylhexan-3-one?
6-(4-propan-2-ylphenyl)sulfanylhexan-3-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-3-one is sourced from PubChem (CID 106802206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).