4-ethyl-2-(sulfanylmethyl)octanoic acid

C11H22O2S — CID 18378019

IUPAC4-ethyl-2-(sulfanylmethyl)octanoic acid
SMILESCCCCC(CC)CC(CS)C(=O)O
InChIInChI=1S/C11H22O2S/c1-3-5-6-9(4-2)7-10(8-14)11(12)13/h9-10,14H,3-8H2,1-2H3,(H,12,13)
InChIKeySDZPCJUYLXUAGL-UHFFFAOYSA-N
MW218.36 g/mol
LogP3.22
Rot. Bonds8

About 4-ethyl-2-(sulfanylmethyl)octanoic acid

4-ethyl-2-(sulfanylmethyl)octanoic acid (PubChem CID 18378019) has the molecular formula C11H22O2S and a molecular weight of 218.36 g/mol. Its IUPAC name is 4-ethyl-2-(sulfanylmethyl)octanoic acid.

Molecular Properties

Compound Name4-ethyl-2-(sulfanylmethyl)octanoic acid
PubChem CID18378019
Molecular FormulaC11H22O2S
Molecular Weight218.36 g/mol
Exact Mass218.13
IUPAC Name4-ethyl-2-(sulfanylmethyl)octanoic acid
SMILESCCCCC(CC)CC(CS)C(=O)O
InChIInChI=1S/C11H22O2S/c1-3-5-6-9(4-2)7-10(8-14)11(12)13/h9-10,14H,3-8H2,1-2H3,(H,12,13)
InChIKeySDZPCJUYLXUAGL-UHFFFAOYSA-N
XLogP3.22
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.36
LogP ≤ 53.22
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-(sulfanylmethyl)octanoic acid?
The IUPAC name of 4-ethyl-2-(sulfanylmethyl)octanoic acid (CID 18378019) is 4-ethyl-2-(sulfanylmethyl)octanoic acid.
What is the SMILES notation for 4-ethyl-2-(sulfanylmethyl)octanoic acid?
The canonical SMILES for 4-ethyl-2-(sulfanylmethyl)octanoic acid is CCCCC(CC)CC(CS)C(=O)O.
What is the InChIKey of 4-ethyl-2-(sulfanylmethyl)octanoic acid?
The InChIKey is SDZPCJUYLXUAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2S/c1-3-5-6-9(4-2)7-10(8-14)11(12)13/h9-10,14H,3-8H2,1-2H3,(H,12,13).
What are the key properties of 4-ethyl-2-(sulfanylmethyl)octanoic acid?
4-ethyl-2-(sulfanylmethyl)octanoic acid has a molecular weight of 218.36 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(sulfanylmethyl)octanoic acid is sourced from PubChem (CID 18378019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).