2-butylsulfanyl-1-(2-hydroxy-5-methylphenyl)octan-1-one

C19H30O2S — CID 5188497

IUPAC2-butylsulfanyl-1-(2-hydroxy-5-methylphenyl)octan-1-one
SMILESCCCCCCC(SCCCC)C(=O)c1cc(C)ccc1O
InChIInChI=1S/C19H30O2S/c1-4-6-8-9-10-18(22-13-7-5-2)19(21)16-14-15(3)11-12-17(16)20/h11-12,14,18,20H,4-10,13H2,1-3H3
InChIKeyXRYDONFHCCTRJW-UHFFFAOYSA-N
MW322.51 g/mol
LogP5.76
Rot. Bonds11

About 2-butylsulfanyl-1-(2-hydroxy-5-methylphenyl)octan-1-one

2-butylsulfanyl-1-(2-hydroxy-5-methylphenyl)octan-1-one (PubChem CID 5188497) has the molecular formula C19H30O2S and a molecular weight of 322.51 g/mol. Its IUPAC name is 2-butylsulfanyl-1-(2-hydroxy-5-methylphenyl)octan-1-one.

Molecular Properties

Compound Name2-butylsulfanyl-1-(2-hydroxy-5-methylphenyl)octan-1-one
PubChem CID5188497
Molecular FormulaC19H30O2S
Molecular Weight322.51 g/mol
Exact Mass322.20
IUPAC Name2-butylsulfanyl-1-(2-hydroxy-5-methylphenyl)octan-1-one
SMILESCCCCCCC(SCCCC)C(=O)c1cc(C)ccc1O
InChIInChI=1S/C19H30O2S/c1-4-6-8-9-10-18(22-13-7-5-2)19(21)16-14-15(3)11-12-17(16)20/h11-12,14,18,20H,4-10,13H2,1-3H3
InChIKeyXRYDONFHCCTRJW-UHFFFAOYSA-N
XLogP5.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.51
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hydroxy-5-methylphenyl)dodecan-1-one
CID 158719542
2-[(1R)-1-hydroxyundecyl]-4-methylphenol
CID 98151788
(2-hydroxy-5-methylphenyl) octanoate
CID 101290745
4-[2-[3-[3-[1-(4-carboxyphenyl)-1-oxooctan-2-yl]sulfanylpropyldisulfanyl]propylsulfanyl]octanoyl]benzoic acid
CID 11664814
2-[(2-hydroxy-5-methylbenzoyl)amino]hexanoic acid
CID 43469944
1-(2-hydroxy-5-methylphenyl)butan-1-one
CID 4119461
2-[(Z)-N-hydroxy-C-nonylcarbonimidoyl]-4-methylphenol
CID 135948988
2-(C-heptan-3-yl-N-hydroxycarbonimidoyl)-4-methylphenol
CID 4160312
2-[(1R)-1-aminohexyl]-4-methylphenol;hydrochloride
CID 171202311
2-hydroxy-1-(2-hydroxy-5-methylphenyl)-4-methoxybutan-1-one
CID 67627861
2-hexylsulfanyldecanoyl chloride
CID 19027841
2-chloro-1-(2-hydroxy-5-methylphenyl)-3-methylbutan-1-one
CID 121002762

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-1-(2-hydroxy-5-methylphenyl)octan-1-one?
The IUPAC name of 2-butylsulfanyl-1-(2-hydroxy-5-methylphenyl)octan-1-one (CID 5188497) is 2-butylsulfanyl-1-(2-hydroxy-5-methylphenyl)octan-1-one.
What is the SMILES notation for 2-butylsulfanyl-1-(2-hydroxy-5-methylphenyl)octan-1-one?
The canonical SMILES for 2-butylsulfanyl-1-(2-hydroxy-5-methylphenyl)octan-1-one is CCCCCCC(SCCCC)C(=O)c1cc(C)ccc1O.
What is the InChIKey of 2-butylsulfanyl-1-(2-hydroxy-5-methylphenyl)octan-1-one?
The InChIKey is XRYDONFHCCTRJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O2S/c1-4-6-8-9-10-18(22-13-7-5-2)19(21)16-14-15(3)11-12-17(16)20/h11-12,14,18,20H,4-10,13H2,1-3H3.
What are the key properties of 2-butylsulfanyl-1-(2-hydroxy-5-methylphenyl)octan-1-one?
2-butylsulfanyl-1-(2-hydroxy-5-methylphenyl)octan-1-one has a molecular weight of 322.51 g/mol, XLogP of 5.76, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-1-(2-hydroxy-5-methylphenyl)octan-1-one is sourced from PubChem (CID 5188497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).