ethyl 3-sulfanyldecanoate

C12H24O2S — CID 54128261

IUPACethyl 3-sulfanyldecanoate
SMILESCCCCCCCC(S)CC(=O)OCC
InChIInChI=1S/C12H24O2S/c1-3-5-6-7-8-9-11(15)10-12(13)14-4-2/h11,15H,3-10H2,1-2H3
InChIKeyNSMNOLMRPMMZGL-UHFFFAOYSA-N
MW232.39 g/mol
LogP3.60
Rot. Bonds9

About ethyl 3-sulfanyldecanoate

ethyl 3-sulfanyldecanoate (PubChem CID 54128261) has the molecular formula C12H24O2S and a molecular weight of 232.39 g/mol. Its IUPAC name is ethyl 3-sulfanyldecanoate.

Molecular Properties

Compound Nameethyl 3-sulfanyldecanoate
PubChem CID54128261
Molecular FormulaC12H24O2S
Molecular Weight232.39 g/mol
Exact Mass232.15
IUPAC Nameethyl 3-sulfanyldecanoate
SMILESCCCCCCCC(S)CC(=O)OCC
InChIInChI=1S/C12H24O2S/c1-3-5-6-7-8-9-11(15)10-12(13)14-4-2/h11,15H,3-10H2,1-2H3
InChIKeyNSMNOLMRPMMZGL-UHFFFAOYSA-N
XLogP3.60
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.39
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-sulfanylhenicosanoic acid
CID 57128835
ethyl 3-butylnonanoate
CID 131636821
diethyl 2-octylbutanedioate
CID 15054026
ethyl 14-sulfanylhexadecanoate
CID 91072671
ethyl 3-sulfanyldec-4-enoate
CID 54509011
dodecyl 3-sulfanylpentanoate
CID 57122382
ethyl 6-pentylpentadecanoate
CID 86165388
ethyl 2-dodecyltetradecanoate
CID 125289764
ethyl 2-hexyloctanoate
CID 18373010
ethyl 3-butanoylnonanoate
CID 18322309
ethyl 2,3-bis(sulfanyl)propanoate;ethyl dodecanoate
CID 174518042
ethyl 9,10-dimethylhexadecanoate
CID 71392798

Frequently Asked Questions

What is the IUPAC name of ethyl 3-sulfanyldecanoate?
The IUPAC name of ethyl 3-sulfanyldecanoate (CID 54128261) is ethyl 3-sulfanyldecanoate.
What is the SMILES notation for ethyl 3-sulfanyldecanoate?
The canonical SMILES for ethyl 3-sulfanyldecanoate is CCCCCCCC(S)CC(=O)OCC.
What is the InChIKey of ethyl 3-sulfanyldecanoate?
The InChIKey is NSMNOLMRPMMZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2S/c1-3-5-6-7-8-9-11(15)10-12(13)14-4-2/h11,15H,3-10H2,1-2H3.
What are the key properties of ethyl 3-sulfanyldecanoate?
ethyl 3-sulfanyldecanoate has a molecular weight of 232.39 g/mol, XLogP of 3.60, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-sulfanyldecanoate is sourced from PubChem (CID 54128261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).