6-(4-tert-butylphenyl)sulfinylhexan-2-one

C16H24O2S — CID 64638683

IUPAC6-(4-tert-butylphenyl)sulfinylhexan-2-one
SMILESCC(=O)CCCCS(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H24O2S/c1-13(17)7-5-6-12-19(18)15-10-8-14(9-11-15)16(2,3)4/h8-11H,5-7,12H2,1-4H3
InChIKeyDPPRNSBYGHMKRU-UHFFFAOYSA-N
MW280.43 g/mol
LogP3.85
Rot. Bonds6

About 6-(4-tert-butylphenyl)sulfinylhexan-2-one

6-(4-tert-butylphenyl)sulfinylhexan-2-one (PubChem CID 64638683) has the molecular formula C16H24O2S and a molecular weight of 280.43 g/mol. Its IUPAC name is 6-(4-tert-butylphenyl)sulfinylhexan-2-one.

Molecular Properties

Compound Name6-(4-tert-butylphenyl)sulfinylhexan-2-one
PubChem CID64638683
Molecular FormulaC16H24O2S
Molecular Weight280.43 g/mol
Exact Mass280.15
IUPAC Name6-(4-tert-butylphenyl)sulfinylhexan-2-one
SMILESCC(=O)CCCCS(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H24O2S/c1-13(17)7-5-6-12-19(18)15-10-8-14(9-11-15)16(2,3)4/h8-11H,5-7,12H2,1-4H3
InChIKeyDPPRNSBYGHMKRU-UHFFFAOYSA-N
XLogP3.85
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.43
LogP ≤ 53.85
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-fluorophenyl)sulfinylhexan-2-one
CID 64635188
6-(3-bromophenyl)sulfinylhexan-2-one
CID 64637383
5-(4-tert-butylphenyl)sulfinyl-2,2-dimethylpentanenitrile
CID 65262891
N-[3-(4-tert-butylphenyl)sulfinylpropyl]-2-methylpropan-1-amine
CID 64653845
5-(4-tert-butylphenyl)sulfanylpentan-2-one
CID 43425963
1-tert-butyl-4-[(4-tert-butylphenyl)sulfinylmethyl]benzene
CID 102104954
methyl 6-(4-aminophenyl)sulfinylhexanoate
CID 11601456
hydroxylamine;7-[(S)-(4-methoxyphenyl)sulfinyl]heptanoic acid
CID 70154736
methyl 6-[4-(dimethylamino)phenyl]sulfinylhexanoate
CID 10017544
2-(4-tert-butylphenyl)sulfinyl-1-(5-methylthiophen-2-yl)ethanone
CID 64638488
2-[2-(4-tert-butylphenyl)sulfinylethyl]aniline
CID 62495255
6-(4-methylphenyl)sulfinylhexan-3-one
CID 106808592

Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butylphenyl)sulfinylhexan-2-one?
The IUPAC name of 6-(4-tert-butylphenyl)sulfinylhexan-2-one (CID 64638683) is 6-(4-tert-butylphenyl)sulfinylhexan-2-one.
What is the SMILES notation for 6-(4-tert-butylphenyl)sulfinylhexan-2-one?
The canonical SMILES for 6-(4-tert-butylphenyl)sulfinylhexan-2-one is CC(=O)CCCCS(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 6-(4-tert-butylphenyl)sulfinylhexan-2-one?
The InChIKey is DPPRNSBYGHMKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2S/c1-13(17)7-5-6-12-19(18)15-10-8-14(9-11-15)16(2,3)4/h8-11H,5-7,12H2,1-4H3.
What are the key properties of 6-(4-tert-butylphenyl)sulfinylhexan-2-one?
6-(4-tert-butylphenyl)sulfinylhexan-2-one has a molecular weight of 280.43 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-tert-butylphenyl)sulfinylhexan-2-one is sourced from PubChem (CID 64638683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).