dec-1-enyl 2-sulfanylacetate

C12H22O2S — CID 175348578

IUPACdec-1-enyl 2-sulfanylacetate
SMILESCCCCCCCCC=COC(=O)CS
InChIInChI=1S/C12H22O2S/c1-2-3-4-5-6-7-8-9-10-14-12(13)11-15/h9-10,15H,2-8,11H2,1H3
InChIKeyMIHZSPVJUXHHFM-UHFFFAOYSA-N
MW230.37 g/mol
LogP3.72
Rot. Bonds9

About dec-1-enyl 2-sulfanylacetate

dec-1-enyl 2-sulfanylacetate (PubChem CID 175348578) has the molecular formula C12H22O2S and a molecular weight of 230.37 g/mol. Its IUPAC name is dec-1-enyl 2-sulfanylacetate.

Molecular Properties

Compound Namedec-1-enyl 2-sulfanylacetate
PubChem CID175348578
Molecular FormulaC12H22O2S
Molecular Weight230.37 g/mol
Exact Mass230.13
IUPAC Namedec-1-enyl 2-sulfanylacetate
SMILESCCCCCCCCC=COC(=O)CS
InChIInChI=1S/C12H22O2S/c1-2-3-4-5-6-7-8-9-10-14-12(13)11-15/h9-10,15H,2-8,11H2,1H3
InChIKeyMIHZSPVJUXHHFM-UHFFFAOYSA-N
XLogP3.72
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.37
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

dec-1-enyl propanoate
CID 54106013
undec-1-enyl pentanoate
CID 150139235
docos-1-enyl tetradecanoate
CID 141143815
octadec-1-enyl tetradecanoate
CID 71417711
dipotassium;bis(octadec-1-enyl) butanedioate;hydride
CID 174812028
tetracos-1-enyl (Z)-octadec-9-enoate
CID 174158582
[(E)-hex-1-enyl] heptacosanoate
CID 102118777
[(E)-hexadec-1-enyl] acetate
CID 5376351
4-[(E)-hexadec-1-enoxy]-4-oxobutanoic acid
CID 19733981
[(E)-pentadec-1-enyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 88826725
bis(2-oct-1-enoxy-2-oxoethyl) butanedioate
CID 175251434
alumane;4-oct-1-enoxy-4-oxobutanoic acid
CID 173019028

Frequently Asked Questions

What is the IUPAC name of dec-1-enyl 2-sulfanylacetate?
The IUPAC name of dec-1-enyl 2-sulfanylacetate (CID 175348578) is dec-1-enyl 2-sulfanylacetate.
What is the SMILES notation for dec-1-enyl 2-sulfanylacetate?
The canonical SMILES for dec-1-enyl 2-sulfanylacetate is CCCCCCCCC=COC(=O)CS.
What is the InChIKey of dec-1-enyl 2-sulfanylacetate?
The InChIKey is MIHZSPVJUXHHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2S/c1-2-3-4-5-6-7-8-9-10-14-12(13)11-15/h9-10,15H,2-8,11H2,1H3.
What are the key properties of dec-1-enyl 2-sulfanylacetate?
dec-1-enyl 2-sulfanylacetate has a molecular weight of 230.37 g/mol, XLogP of 3.72, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dec-1-enyl 2-sulfanylacetate is sourced from PubChem (CID 175348578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).