methyl 8-sulfanyloct-5-enoate

C9H16O2S — CID 54387770

IUPACmethyl 8-sulfanyloct-5-enoate
SMILESCOC(=O)CCCC=CCCS
InChIInChI=1S/C9H16O2S/c1-11-9(10)7-5-3-2-4-6-8-12/h2,4,12H,3,5-8H2,1H3
InChIKeyVELUNNDITXCJHN-UHFFFAOYSA-N
MW188.29 g/mol
LogP2.21
Rot. Bonds6

About methyl 8-sulfanyloct-5-enoate

methyl 8-sulfanyloct-5-enoate (PubChem CID 54387770) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is methyl 8-sulfanyloct-5-enoate.

Molecular Properties

Compound Namemethyl 8-sulfanyloct-5-enoate
PubChem CID54387770
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Namemethyl 8-sulfanyloct-5-enoate
SMILESCOC(=O)CCCC=CCCS
InChIInChI=1S/C9H16O2S/c1-11-9(10)7-5-3-2-4-6-8-12/h2,4,12H,3,5-8H2,1H3
InChIKeyVELUNNDITXCJHN-UHFFFAOYSA-N
XLogP2.21
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 52.21
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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Frequently Asked Questions

What is the IUPAC name of methyl 8-sulfanyloct-5-enoate?
The IUPAC name of methyl 8-sulfanyloct-5-enoate (CID 54387770) is methyl 8-sulfanyloct-5-enoate.
What is the SMILES notation for methyl 8-sulfanyloct-5-enoate?
The canonical SMILES for methyl 8-sulfanyloct-5-enoate is COC(=O)CCCC=CCCS.
What is the InChIKey of methyl 8-sulfanyloct-5-enoate?
The InChIKey is VELUNNDITXCJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-11-9(10)7-5-3-2-4-6-8-12/h2,4,12H,3,5-8H2,1H3.
What are the key properties of methyl 8-sulfanyloct-5-enoate?
methyl 8-sulfanyloct-5-enoate has a molecular weight of 188.29 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-sulfanyloct-5-enoate is sourced from PubChem (CID 54387770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).