dodecanethioic S-acid

C12H23OS- — CID 146673238

IUPACdodecanethioic S-acid
SMILES[CH2-]CCCCCCCCCCC(=O)S
InChIInChI=1S/C12H23OS/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h1-11H2,(H,13,14)/q-1
InChIKeyWIVNTNYABJRJIX-UHFFFAOYSA-N
MW215.38 g/mol
LogP4.18
Rot. Bonds10

About dodecanethioic S-acid

dodecanethioic S-acid (PubChem CID 146673238) has the molecular formula C12H23OS- and a molecular weight of 215.38 g/mol. Its IUPAC name is dodecanethioic S-acid.

Molecular Properties

Compound Namedodecanethioic S-acid
PubChem CID146673238
Molecular FormulaC12H23OS-
Molecular Weight215.38 g/mol
Exact Mass215.15
IUPAC Namedodecanethioic S-acid
SMILES[CH2-]CCCCCCCCCCC(=O)S
InChIInChI=1S/C12H23OS/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h1-11H2,(H,13,14)/q-1
InChIKeyWIVNTNYABJRJIX-UHFFFAOYSA-N
XLogP4.18
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.38
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

pentanethioic S-acid
CID 176730498
tridecanoic acid
CID 176730497
methane;pentadecanethioic S-acid
CID 174749462
4-hydroxybutanethioic S-acid
CID 21407745
8,8,8-trifluorooctanethioic S-acid
CID 123473867
hexane;uranium
CID 163483777
10-trimethoxysilyldecanethioic S-acid
CID 87672120
lithium;butane;hexanoic acid
CID 175606881
3-hydroxypropanethioic S-acid;hydrate
CID 174291288
(Z)-hexadec-9-enethioic S-acid
CID 121337660
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);nonanethioic S-acid
CID 121377184
tetradecanedioic acid
CID 13185

Frequently Asked Questions

What is the IUPAC name of dodecanethioic S-acid?
The IUPAC name of dodecanethioic S-acid (CID 146673238) is dodecanethioic S-acid.
What is the SMILES notation for dodecanethioic S-acid?
The canonical SMILES for dodecanethioic S-acid is [CH2-]CCCCCCCCCCC(=O)S.
What is the InChIKey of dodecanethioic S-acid?
The InChIKey is WIVNTNYABJRJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23OS/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h1-11H2,(H,13,14)/q-1.
What are the key properties of dodecanethioic S-acid?
dodecanethioic S-acid has a molecular weight of 215.38 g/mol, XLogP of 4.18, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dodecanethioic S-acid is sourced from PubChem (CID 146673238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).