4-ethyl-2-sulfanyloctanoic acid

C10H20O2S — CID 18417181

IUPAC4-ethyl-2-sulfanyloctanoic acid
SMILESCCCCC(CC)CC(S)C(=O)O
InChIInChI=1S/C10H20O2S/c1-3-5-6-8(4-2)7-9(13)10(11)12/h8-9,13H,3-7H2,1-2H3,(H,11,12)
InChIKeyMQKUWGMWXVSSDB-UHFFFAOYSA-N
MW204.33 g/mol
LogP2.98
Rot. Bonds7

About 4-ethyl-2-sulfanyloctanoic acid

4-ethyl-2-sulfanyloctanoic acid (PubChem CID 18417181) has the molecular formula C10H20O2S and a molecular weight of 204.33 g/mol. Its IUPAC name is 4-ethyl-2-sulfanyloctanoic acid.

Molecular Properties

Compound Name4-ethyl-2-sulfanyloctanoic acid
PubChem CID18417181
Molecular FormulaC10H20O2S
Molecular Weight204.33 g/mol
Exact Mass204.12
IUPAC Name4-ethyl-2-sulfanyloctanoic acid
SMILESCCCCC(CC)CC(S)C(=O)O
InChIInChI=1S/C10H20O2S/c1-3-5-6-8(4-2)7-9(13)10(11)12/h8-9,13H,3-7H2,1-2H3,(H,11,12)
InChIKeyMQKUWGMWXVSSDB-UHFFFAOYSA-N
XLogP2.98
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.33
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-sulfanyloctanoic acid?
The IUPAC name of 4-ethyl-2-sulfanyloctanoic acid (CID 18417181) is 4-ethyl-2-sulfanyloctanoic acid.
What is the SMILES notation for 4-ethyl-2-sulfanyloctanoic acid?
The canonical SMILES for 4-ethyl-2-sulfanyloctanoic acid is CCCCC(CC)CC(S)C(=O)O.
What is the InChIKey of 4-ethyl-2-sulfanyloctanoic acid?
The InChIKey is MQKUWGMWXVSSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2S/c1-3-5-6-8(4-2)7-9(13)10(11)12/h8-9,13H,3-7H2,1-2H3,(H,11,12).
What are the key properties of 4-ethyl-2-sulfanyloctanoic acid?
4-ethyl-2-sulfanyloctanoic acid has a molecular weight of 204.33 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-sulfanyloctanoic acid is sourced from PubChem (CID 18417181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).