2-methylsulfanyloct-4-enoic acid

C9H16O2S — CID 54046492

IUPAC2-methylsulfanyloct-4-enoic acid
SMILESCCCC=CCC(SC)C(=O)O
InChIInChI=1S/C9H16O2S/c1-3-4-5-6-7-8(12-2)9(10)11/h5-6,8H,3-4,7H2,1-2H3,(H,10,11)
InChIKeyLPXUSFZLJDDCKD-UHFFFAOYSA-N
MW188.29 g/mol
LogP2.55
Rot. Bonds6

About 2-methylsulfanyloct-4-enoic acid

2-methylsulfanyloct-4-enoic acid (PubChem CID 54046492) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is 2-methylsulfanyloct-4-enoic acid.

Molecular Properties

Compound Name2-methylsulfanyloct-4-enoic acid
PubChem CID54046492
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Name2-methylsulfanyloct-4-enoic acid
SMILESCCCC=CCC(SC)C(=O)O
InChIInChI=1S/C9H16O2S/c1-3-4-5-6-7-8(12-2)9(10)11/h5-6,8H,3-4,7H2,1-2H3,(H,10,11)
InChIKeyLPXUSFZLJDDCKD-UHFFFAOYSA-N
XLogP2.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 44584307
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CID 44559940
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CID 44559942
CID 44559942
CID 53986344
CID 53986344
CID 54005425
CID 54005425
CID 143846530
CID 143846530
CID 156806455
CID 156806455
CID 9859409
CID 9859409
CID 11128065
CID 11128065
CID 21802553
CID 21802553

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyloct-4-enoic acid?
The IUPAC name of 2-methylsulfanyloct-4-enoic acid (CID 54046492) is 2-methylsulfanyloct-4-enoic acid.
What is the SMILES notation for 2-methylsulfanyloct-4-enoic acid?
The canonical SMILES for 2-methylsulfanyloct-4-enoic acid is CCCC=CCC(SC)C(=O)O.
What is the InChIKey of 2-methylsulfanyloct-4-enoic acid?
The InChIKey is LPXUSFZLJDDCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-3-4-5-6-7-8(12-2)9(10)11/h5-6,8H,3-4,7H2,1-2H3,(H,10,11).
What are the key properties of 2-methylsulfanyloct-4-enoic acid?
2-methylsulfanyloct-4-enoic acid has a molecular weight of 188.29 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyloct-4-enoic acid is sourced from PubChem (CID 54046492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).