ethyl 3-sulfanyldec-4-enoate

C12H22O2S — CID 54509011

IUPACethyl 3-sulfanyldec-4-enoate
SMILESCCCCCC=CC(S)CC(=O)OCC
InChIInChI=1S/C12H22O2S/c1-3-5-6-7-8-9-11(15)10-12(13)14-4-2/h8-9,11,15H,3-7,10H2,1-2H3
InChIKeyYHTVUTGXEXPGOY-UHFFFAOYSA-N
MW230.37 g/mol
LogP3.37
Rot. Bonds8

About ethyl 3-sulfanyldec-4-enoate

ethyl 3-sulfanyldec-4-enoate (PubChem CID 54509011) has the molecular formula C12H22O2S and a molecular weight of 230.37 g/mol. Its IUPAC name is ethyl 3-sulfanyldec-4-enoate.

Molecular Properties

Compound Nameethyl 3-sulfanyldec-4-enoate
PubChem CID54509011
Molecular FormulaC12H22O2S
Molecular Weight230.37 g/mol
Exact Mass230.13
IUPAC Nameethyl 3-sulfanyldec-4-enoate
SMILESCCCCCC=CC(S)CC(=O)OCC
InChIInChI=1S/C12H22O2S/c1-3-5-6-7-8-9-11(15)10-12(13)14-4-2/h8-9,11,15H,3-7,10H2,1-2H3
InChIKeyYHTVUTGXEXPGOY-UHFFFAOYSA-N
XLogP3.37
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.37
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-methoxydec-4-enoate
CID 139473477
ethyl (E)-3-propyltridec-4-enoate
CID 134916411
butanedioic acid;bis(diethyl 2-oct-1-enylbutanedioate)
CID 174385274
ethyl (Z,3R)-3-hydroxytetradec-7-enoate
CID 24881362
ethyl (Z)-3-hydroxyoctadec-9-enoate
CID 169441967
ethyl (Z)-icos-9-enoate
CID 72941815
ethyl (E)-tridec-4-enoate
CID 10944557
ethyl octadec-8-enoate
CID 71350628
ethyl 3-sulfanyldecanoate
CID 54128261
dimethyl 2-oct-1-enylbutanedioate
CID 57260825
CID 175771564
CID 175771564
ethyl 13-hydroxyicosa-5,8,11,14-tetraenoate
CID 72739134

Frequently Asked Questions

What is the IUPAC name of ethyl 3-sulfanyldec-4-enoate?
The IUPAC name of ethyl 3-sulfanyldec-4-enoate (CID 54509011) is ethyl 3-sulfanyldec-4-enoate.
What is the SMILES notation for ethyl 3-sulfanyldec-4-enoate?
The canonical SMILES for ethyl 3-sulfanyldec-4-enoate is CCCCCC=CC(S)CC(=O)OCC.
What is the InChIKey of ethyl 3-sulfanyldec-4-enoate?
The InChIKey is YHTVUTGXEXPGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2S/c1-3-5-6-7-8-9-11(15)10-12(13)14-4-2/h8-9,11,15H,3-7,10H2,1-2H3.
What are the key properties of ethyl 3-sulfanyldec-4-enoate?
ethyl 3-sulfanyldec-4-enoate has a molecular weight of 230.37 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-sulfanyldec-4-enoate is sourced from PubChem (CID 54509011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).