3-dodecylsulfanyl-1-(1,2,2-trimethylcyclohex-3-en-1-yl)butan-1-one

C25H46OS — CID 175316734

IUPAC3-dodecylsulfanyl-1-(1,2,2-trimethylcyclohex-3-en-1-yl)butan-1-one
SMILESCCCCCCCCCCCCSC(C)CC(=O)C1(C)CCC=CC1(C)C
InChIInChI=1S/C25H46OS/c1-6-7-8-9-10-11-12-13-14-17-20-27-22(2)21-23(26)25(5)19-16-15-18-24(25,3)4/h15,18,22H,6-14,16-17,19-21H2,1-5H3
InChIKeyQGTWXXBTXIFZKO-UHFFFAOYSA-N
MW394.71 g/mol
LogP8.37
Rot. Bonds15

About 3-dodecylsulfanyl-1-(1,2,2-trimethylcyclohex-3-en-1-yl)butan-1-one

3-dodecylsulfanyl-1-(1,2,2-trimethylcyclohex-3-en-1-yl)butan-1-one (PubChem CID 175316734) has the molecular formula C25H46OS and a molecular weight of 394.71 g/mol. Its IUPAC name is 3-dodecylsulfanyl-1-(1,2,2-trimethylcyclohex-3-en-1-yl)butan-1-one.

Molecular Properties

Compound Name3-dodecylsulfanyl-1-(1,2,2-trimethylcyclohex-3-en-1-yl)butan-1-one
PubChem CID175316734
Molecular FormulaC25H46OS
Molecular Weight394.71 g/mol
Exact Mass394.33
IUPAC Name3-dodecylsulfanyl-1-(1,2,2-trimethylcyclohex-3-en-1-yl)butan-1-one
SMILESCCCCCCCCCCCCSC(C)CC(=O)C1(C)CCC=CC1(C)C
InChIInChI=1S/C25H46OS/c1-6-7-8-9-10-11-12-13-14-17-20-27-22(2)21-23(26)25(5)19-16-15-18-24(25,3)4/h15,18,22H,6-14,16-17,19-21H2,1-5H3
InChIKeyQGTWXXBTXIFZKO-UHFFFAOYSA-N
XLogP8.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.71
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-dodecylsulfanyl-1-(1,2,2-trimethylcyclohex-3-en-1-yl)butan-1-one with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-nonylsulfanylbutanoate
CID 66115524
ethyl 3-octylsulfanylbutanoate
CID 101473802
1,2,2-trimethylcyclohex-3-ene-1-carboxylic acid
CID 90472881
3-pentylsulfanyl-1-(2,6,6-trimethylcyclohexen-1-yl)butan-1-one
CID 123803776
[3-(3-hexadecylsulfanylbutanoyloxy)-2,2-bis(3-hexadecylsulfanylbutanoyloxymethyl)propyl] 3-hexadecylsulfanylbutanoate
CID 19990209
2-dotriacontylsulfanylpropanoic acid
CID 175148208
3-butylsulfanyl-1-(6-ethyl-2,6-dimethylcyclohex-2-en-1-yl)butan-1-one
CID 143043255
3-dodecylsulfanyl-4-[(2S)-2,6,6-trimethylcyclohex-3-en-1-yl]butan-2-one
CID 146487810
1-(2-hexylsulfanylpropylsulfanyl)hexane
CID 4232997
1-heptylcyclohex-2-en-1-ol
CID 86052671
2-propylsulfanyloctan-4-one
CID 88902639
undecylsulfanylformic acid
CID 140960974

Frequently Asked Questions

What is the IUPAC name of 3-dodecylsulfanyl-1-(1,2,2-trimethylcyclohex-3-en-1-yl)butan-1-one?
The IUPAC name of 3-dodecylsulfanyl-1-(1,2,2-trimethylcyclohex-3-en-1-yl)butan-1-one (CID 175316734) is 3-dodecylsulfanyl-1-(1,2,2-trimethylcyclohex-3-en-1-yl)butan-1-one.
What is the SMILES notation for 3-dodecylsulfanyl-1-(1,2,2-trimethylcyclohex-3-en-1-yl)butan-1-one?
The canonical SMILES for 3-dodecylsulfanyl-1-(1,2,2-trimethylcyclohex-3-en-1-yl)butan-1-one is CCCCCCCCCCCCSC(C)CC(=O)C1(C)CCC=CC1(C)C.
What is the InChIKey of 3-dodecylsulfanyl-1-(1,2,2-trimethylcyclohex-3-en-1-yl)butan-1-one?
The InChIKey is QGTWXXBTXIFZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46OS/c1-6-7-8-9-10-11-12-13-14-17-20-27-22(2)21-23(26)25(5)19-16-15-18-24(25,3)4/h15,18,22H,6-14,16-17,19-21H2,1-5H3.
What are the key properties of 3-dodecylsulfanyl-1-(1,2,2-trimethylcyclohex-3-en-1-yl)butan-1-one?
3-dodecylsulfanyl-1-(1,2,2-trimethylcyclohex-3-en-1-yl)butan-1-one has a molecular weight of 394.71 g/mol, XLogP of 8.37, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecylsulfanyl-1-(1,2,2-trimethylcyclohex-3-en-1-yl)butan-1-one is sourced from PubChem (CID 175316734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).