4-dodecylsulfanyl-3-methylbutan-2-one

C17H34OS — CID 20576075

IUPAC4-dodecylsulfanyl-3-methylbutan-2-one
SMILESCCCCCCCCCCCCSCC(C)C(C)=O
InChIInChI=1S/C17H34OS/c1-4-5-6-7-8-9-10-11-12-13-14-19-15-16(2)17(3)18/h16H,4-15H2,1-3H3
InChIKeyBEYRTSBQXHRYLV-UHFFFAOYSA-N
MW286.52 g/mol
LogP5.87
Rot. Bonds14

About 4-dodecylsulfanyl-3-methylbutan-2-one

4-dodecylsulfanyl-3-methylbutan-2-one (PubChem CID 20576075) has the molecular formula C17H34OS and a molecular weight of 286.52 g/mol. Its IUPAC name is 4-dodecylsulfanyl-3-methylbutan-2-one.

Molecular Properties

Compound Name4-dodecylsulfanyl-3-methylbutan-2-one
PubChem CID20576075
Molecular FormulaC17H34OS
Molecular Weight286.52 g/mol
Exact Mass286.23
IUPAC Name4-dodecylsulfanyl-3-methylbutan-2-one
SMILESCCCCCCCCCCCCSCC(C)C(C)=O
InChIInChI=1S/C17H34OS/c1-4-5-6-7-8-9-10-11-12-13-14-19-15-16(2)17(3)18/h16H,4-15H2,1-3H3
InChIKeyBEYRTSBQXHRYLV-UHFFFAOYSA-N
XLogP5.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.52
LogP ≤ 55.87
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

methyl 3-decylsulfanyl-2-methylpropanoate
CID 66112872
ethyl 2-methyl-3-pentylsulfanylpropanoate
CID 107746182
(2R)-2-acetamido-3-tetradecylsulfanylpropanoic acid
CID 12019095
(2R)-2-acetamido-3-nonylsulfanylpropanoic acid
CID 12019090
(2S)-2-amino-3-dodecylsulfanylpropanoic acid
CID 98447258
(2R)-3-butylsulfanyl-2-methylpropanoic acid
CID 159374955
N-[(2R)-4-chloro-1-nonylsulfanyl-3-oxobutan-2-yl]acetamide
CID 12019108
N-[2-(2-aminoethylamino)ethyl]-3-dodecylsulfanyl-2-methylpropanamide
CID 14597110
1-(3-octadecylsulfanylpropanoyloxy)ethyl 3-octadecylsulfanylpropanoate
CID 173281371
3-methyltridecan-2-one
CID 58341645
3-methylundecan-2-one
CID 12634600
3-[6-(2-acetyl-3-oxobutyl)sulfanylhexylsulfanylmethyl]pentane-2,4-dione
CID 122379701

Frequently Asked Questions

What is the IUPAC name of 4-dodecylsulfanyl-3-methylbutan-2-one?
The IUPAC name of 4-dodecylsulfanyl-3-methylbutan-2-one (CID 20576075) is 4-dodecylsulfanyl-3-methylbutan-2-one.
What is the SMILES notation for 4-dodecylsulfanyl-3-methylbutan-2-one?
The canonical SMILES for 4-dodecylsulfanyl-3-methylbutan-2-one is CCCCCCCCCCCCSCC(C)C(C)=O.
What is the InChIKey of 4-dodecylsulfanyl-3-methylbutan-2-one?
The InChIKey is BEYRTSBQXHRYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34OS/c1-4-5-6-7-8-9-10-11-12-13-14-19-15-16(2)17(3)18/h16H,4-15H2,1-3H3.
What are the key properties of 4-dodecylsulfanyl-3-methylbutan-2-one?
4-dodecylsulfanyl-3-methylbutan-2-one has a molecular weight of 286.52 g/mol, XLogP of 5.87, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dodecylsulfanyl-3-methylbutan-2-one is sourced from PubChem (CID 20576075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).