undecylsulfanylformic acid

C12H24O2S — CID 140960974

IUPACundecylsulfanylformic acid
SMILESCCCCCCCCCCCSC(=O)O
InChIInChI=1S/C12H24O2S/c1-2-3-4-5-6-7-8-9-10-11-15-12(13)14/h2-11H2,1H3,(H,13,14)
InChIKeyJRUYEUCYIQJLIF-UHFFFAOYSA-N
MW232.39 g/mol
LogP4.93
Rot. Bonds10

About undecylsulfanylformic acid

undecylsulfanylformic acid (PubChem CID 140960974) has the molecular formula C12H24O2S and a molecular weight of 232.39 g/mol. Its IUPAC name is undecylsulfanylformic acid.

Molecular Properties

Compound Nameundecylsulfanylformic acid
PubChem CID140960974
Molecular FormulaC12H24O2S
Molecular Weight232.39 g/mol
Exact Mass232.15
IUPAC Nameundecylsulfanylformic acid
SMILESCCCCCCCCCCCSC(=O)O
InChIInChI=1S/C12H24O2S/c1-2-3-4-5-6-7-8-9-10-11-15-12(13)14/h2-11H2,1H3,(H,13,14)
InChIKeyJRUYEUCYIQJLIF-UHFFFAOYSA-N
XLogP4.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.39
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze undecylsulfanylformic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

S-heptadecyl ethanethioate
CID 540884
S-octadecyl 2-methylsulfanylethanethioate
CID 59133700
S-butyl nonanethioate
CID 10421399
S-octadecyl butanethioate;trimethylstannane
CID 173446617
S-hexyl prop-2-enethioate
CID 57039086
S-hexyl 2,2,2-trifluoroethanethioate
CID 15212559
S-decyl benzenecarbothioate
CID 11616108
acetic acid;decane
CID 172853582
icosane;oxalic acid
CID 175691290
acetic acid;nonane
CID 174272180
S-hexyl but-3-enethioate
CID 10035351
octyl nonanedithioate
CID 3826272

Frequently Asked Questions

What is the IUPAC name of undecylsulfanylformic acid?
The IUPAC name of undecylsulfanylformic acid (CID 140960974) is undecylsulfanylformic acid.
What is the SMILES notation for undecylsulfanylformic acid?
The canonical SMILES for undecylsulfanylformic acid is CCCCCCCCCCCSC(=O)O.
What is the InChIKey of undecylsulfanylformic acid?
The InChIKey is JRUYEUCYIQJLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2S/c1-2-3-4-5-6-7-8-9-10-11-15-12(13)14/h2-11H2,1H3,(H,13,14).
What are the key properties of undecylsulfanylformic acid?
undecylsulfanylformic acid has a molecular weight of 232.39 g/mol, XLogP of 4.93, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for undecylsulfanylformic acid is sourced from PubChem (CID 140960974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).