5,9-dimethyl-11-sulfanylundecan-2-one

C13H26OS — CID 121451514

IUPAC5,9-dimethyl-11-sulfanylundecan-2-one
SMILESCC(=O)CCC(C)CCCC(C)CCS
InChIInChI=1S/C13H26OS/c1-11(7-8-13(3)14)5-4-6-12(2)9-10-15/h11-12,15H,4-10H2,1-3H3
InChIKeyBQBSBOHWLNAFPA-UHFFFAOYSA-N
MW230.42 g/mol
LogP4.12
Rot. Bonds9

About 5,9-dimethyl-11-sulfanylundecan-2-one

5,9-dimethyl-11-sulfanylundecan-2-one (PubChem CID 121451514) has the molecular formula C13H26OS and a molecular weight of 230.42 g/mol. Its IUPAC name is 5,9-dimethyl-11-sulfanylundecan-2-one.

Molecular Properties

Compound Name5,9-dimethyl-11-sulfanylundecan-2-one
PubChem CID121451514
Molecular FormulaC13H26OS
Molecular Weight230.42 g/mol
Exact Mass230.17
IUPAC Name5,9-dimethyl-11-sulfanylundecan-2-one
SMILESCC(=O)CCC(C)CCCC(C)CCS
InChIInChI=1S/C13H26OS/c1-11(7-8-13(3)14)5-4-6-12(2)9-10-15/h11-12,15H,4-10H2,1-3H3
InChIKeyBQBSBOHWLNAFPA-UHFFFAOYSA-N
XLogP4.12
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.42
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(6S)-6,10-dimethyltridecan-2-one
CID 87377837
6,10-dimethyldodecan-2-one
CID 14707953
methyl (5R)-5-methyl-8-oxononanoate
CID 56834727
(5S)-5-methyl-7-(methylamino)heptan-2-one
CID 89328211
7-methyldecan-2-one
CID 54155197
8-methyl-7-(2-sulfanylethyl)nonan-2-one
CID 167605476
8-methylundecan-2-one
CID 19847213
17-methylpentacosan-2-one
CID 57068605
3-methyl-6-sulfanylhexan-1-ol
CID 87063689
(5S)-5-hydroxyhexan-2-one
CID 11491928
9,9-dimethoxy-6-methylnonan-2-one
CID 14103320
4,8-dimethyldodecanoic acid
CID 5282617

Frequently Asked Questions

What is the IUPAC name of 5,9-dimethyl-11-sulfanylundecan-2-one?
The IUPAC name of 5,9-dimethyl-11-sulfanylundecan-2-one (CID 121451514) is 5,9-dimethyl-11-sulfanylundecan-2-one.
What is the SMILES notation for 5,9-dimethyl-11-sulfanylundecan-2-one?
The canonical SMILES for 5,9-dimethyl-11-sulfanylundecan-2-one is CC(=O)CCC(C)CCCC(C)CCS.
What is the InChIKey of 5,9-dimethyl-11-sulfanylundecan-2-one?
The InChIKey is BQBSBOHWLNAFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26OS/c1-11(7-8-13(3)14)5-4-6-12(2)9-10-15/h11-12,15H,4-10H2,1-3H3.
What are the key properties of 5,9-dimethyl-11-sulfanylundecan-2-one?
5,9-dimethyl-11-sulfanylundecan-2-one has a molecular weight of 230.42 g/mol, XLogP of 4.12, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9-dimethyl-11-sulfanylundecan-2-one is sourced from PubChem (CID 121451514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).