6-ethylsulfanyl-2-methylidenehexanoic acid

C9H16O2S — CID 23362713

IUPAC6-ethylsulfanyl-2-methylidenehexanoic acid
SMILESC=C(CCCCSCC)C(=O)O
InChIInChI=1S/C9H16O2S/c1-3-12-7-5-4-6-8(2)9(10)11/h2-7H2,1H3,(H,10,11)
InChIKeyKKBLOWLTXPNXMR-UHFFFAOYSA-N
MW188.29 g/mol
LogP2.55
Rot. Bonds7

About 6-ethylsulfanyl-2-methylidenehexanoic acid

6-ethylsulfanyl-2-methylidenehexanoic acid (PubChem CID 23362713) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is 6-ethylsulfanyl-2-methylidenehexanoic acid.

Molecular Properties

Compound Name6-ethylsulfanyl-2-methylidenehexanoic acid
PubChem CID23362713
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Name6-ethylsulfanyl-2-methylidenehexanoic acid
SMILESC=C(CCCCSCC)C(=O)O
InChIInChI=1S/C9H16O2S/c1-3-12-7-5-4-6-8(2)9(10)11/h2-7H2,1H3,(H,10,11)
InChIKeyKKBLOWLTXPNXMR-UHFFFAOYSA-N
XLogP2.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-ethylsulfanyl-2-methylidenehexanoic acid?
The IUPAC name of 6-ethylsulfanyl-2-methylidenehexanoic acid (CID 23362713) is 6-ethylsulfanyl-2-methylidenehexanoic acid.
What is the SMILES notation for 6-ethylsulfanyl-2-methylidenehexanoic acid?
The canonical SMILES for 6-ethylsulfanyl-2-methylidenehexanoic acid is C=C(CCCCSCC)C(=O)O.
What is the InChIKey of 6-ethylsulfanyl-2-methylidenehexanoic acid?
The InChIKey is KKBLOWLTXPNXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-3-12-7-5-4-6-8(2)9(10)11/h2-7H2,1H3,(H,10,11).
What are the key properties of 6-ethylsulfanyl-2-methylidenehexanoic acid?
6-ethylsulfanyl-2-methylidenehexanoic acid has a molecular weight of 188.29 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethylsulfanyl-2-methylidenehexanoic acid is sourced from PubChem (CID 23362713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).