5-methoxy-2-(sulfanylmethyl)hexanoic acid

C8H16O3S — CID 18378020

IUPAC5-methoxy-2-(sulfanylmethyl)hexanoic acid
SMILESCOC(C)CCC(CS)C(=O)O
InChIInChI=1S/C8H16O3S/c1-6(11-2)3-4-7(5-12)8(9)10/h6-7,12H,3-5H2,1-2H3,(H,9,10)
InChIKeyLQHDLPJAKYQGEL-UHFFFAOYSA-N
MW192.28 g/mol
LogP1.43
Rot. Bonds6

About 5-methoxy-2-(sulfanylmethyl)hexanoic acid

5-methoxy-2-(sulfanylmethyl)hexanoic acid (PubChem CID 18378020) has the molecular formula C8H16O3S and a molecular weight of 192.28 g/mol. Its IUPAC name is 5-methoxy-2-(sulfanylmethyl)hexanoic acid.

Molecular Properties

Compound Name5-methoxy-2-(sulfanylmethyl)hexanoic acid
PubChem CID18378020
Molecular FormulaC8H16O3S
Molecular Weight192.28 g/mol
Exact Mass192.08
IUPAC Name5-methoxy-2-(sulfanylmethyl)hexanoic acid
SMILESCOC(C)CCC(CS)C(=O)O
InChIInChI=1S/C8H16O3S/c1-6(11-2)3-4-7(5-12)8(9)10/h6-7,12H,3-5H2,1-2H3,(H,9,10)
InChIKeyLQHDLPJAKYQGEL-UHFFFAOYSA-N
XLogP1.43
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 5-methoxy-2-(sulfanylmethyl)hexanoic acid?
The IUPAC name of 5-methoxy-2-(sulfanylmethyl)hexanoic acid (CID 18378020) is 5-methoxy-2-(sulfanylmethyl)hexanoic acid.
What is the SMILES notation for 5-methoxy-2-(sulfanylmethyl)hexanoic acid?
The canonical SMILES for 5-methoxy-2-(sulfanylmethyl)hexanoic acid is COC(C)CCC(CS)C(=O)O.
What is the InChIKey of 5-methoxy-2-(sulfanylmethyl)hexanoic acid?
The InChIKey is LQHDLPJAKYQGEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3S/c1-6(11-2)3-4-7(5-12)8(9)10/h6-7,12H,3-5H2,1-2H3,(H,9,10).
What are the key properties of 5-methoxy-2-(sulfanylmethyl)hexanoic acid?
5-methoxy-2-(sulfanylmethyl)hexanoic acid has a molecular weight of 192.28 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-(sulfanylmethyl)hexanoic acid is sourced from PubChem (CID 18378020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).