11-methyldodecanethioic S-acid

C13H26OS — CID 172636050

IUPAC11-methyldodecanethioic S-acid
SMILESCC(C)CCCCCCCCCC(=O)S
InChIInChI=1S/C13H26OS/c1-12(2)10-8-6-4-3-5-7-9-11-13(14)15/h12H,3-11H2,1-2H3,(H,14,15)
InChIKeyUZWOVWFLYNMZSJ-UHFFFAOYSA-N
MW230.42 g/mol
LogP4.61
Rot. Bonds10

About 11-methyldodecanethioic S-acid

11-methyldodecanethioic S-acid (PubChem CID 172636050) has the molecular formula C13H26OS and a molecular weight of 230.42 g/mol. Its IUPAC name is 11-methyldodecanethioic S-acid.

Molecular Properties

Compound Name11-methyldodecanethioic S-acid
PubChem CID172636050
Molecular FormulaC13H26OS
Molecular Weight230.42 g/mol
Exact Mass230.17
IUPAC Name11-methyldodecanethioic S-acid
SMILESCC(C)CCCCCCCCCC(=O)S
InChIInChI=1S/C13H26OS/c1-12(2)10-8-6-4-3-5-7-9-11-13(14)15/h12H,3-11H2,1-2H3,(H,14,15)
InChIKeyUZWOVWFLYNMZSJ-UHFFFAOYSA-N
XLogP4.61
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.42
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

12-(5-methylhexylamino)-12-oxododecanethioic S-acid
CID 156820065
2,16-dimethylheptadecan-6-one
CID 158111781
18-methylnonadecan-2-one
CID 90921447
16-methylheptadecanoic acid
CID 87200881
8-methylnonan-2-one
CID 528744
14-methylpentadecane-2,8-dione
CID 159096890
35-methylhexatriacontan-18-one
CID 154265958
copper;6-methylheptanoic acid;7-methyloctanoic acid
CID 170842842
iron;6-methylheptanoic acid;7-methyloctanoic acid
CID 56844011
8-methylnonanoic acid;zinc
CID 175431403
azane;16-methylheptadecanoic acid
CID 161380406
13-methyl-3-oxotetradecanoic acid
CID 171037403

Frequently Asked Questions

What is the IUPAC name of 11-methyldodecanethioic S-acid?
The IUPAC name of 11-methyldodecanethioic S-acid (CID 172636050) is 11-methyldodecanethioic S-acid.
What is the SMILES notation for 11-methyldodecanethioic S-acid?
The canonical SMILES for 11-methyldodecanethioic S-acid is CC(C)CCCCCCCCCC(=O)S.
What is the InChIKey of 11-methyldodecanethioic S-acid?
The InChIKey is UZWOVWFLYNMZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26OS/c1-12(2)10-8-6-4-3-5-7-9-11-13(14)15/h12H,3-11H2,1-2H3,(H,14,15).
What are the key properties of 11-methyldodecanethioic S-acid?
11-methyldodecanethioic S-acid has a molecular weight of 230.42 g/mol, XLogP of 4.61, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyldodecanethioic S-acid is sourced from PubChem (CID 172636050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).