4-ethyl-2-sulfanylhexanoic acid

C8H16O2S — CID 62314700

IUPAC4-ethyl-2-sulfanylhexanoic acid
SMILESCCC(CC)CC(S)C(=O)O
InChIInChI=1S/C8H16O2S/c1-3-6(4-2)5-7(11)8(9)10/h6-7,11H,3-5H2,1-2H3,(H,9,10)
InChIKeyHFWJDSVOCPOFKA-UHFFFAOYSA-N
MW176.28 g/mol
LogP2.20
Rot. Bonds5

About 4-ethyl-2-sulfanylhexanoic acid

4-ethyl-2-sulfanylhexanoic acid (PubChem CID 62314700) has the molecular formula C8H16O2S and a molecular weight of 176.28 g/mol. Its IUPAC name is 4-ethyl-2-sulfanylhexanoic acid.

Molecular Properties

Compound Name4-ethyl-2-sulfanylhexanoic acid
PubChem CID62314700
Molecular FormulaC8H16O2S
Molecular Weight176.28 g/mol
Exact Mass176.09
IUPAC Name4-ethyl-2-sulfanylhexanoic acid
SMILESCCC(CC)CC(S)C(=O)O
InChIInChI=1S/C8H16O2S/c1-3-6(4-2)5-7(11)8(9)10/h6-7,11H,3-5H2,1-2H3,(H,9,10)
InChIKeyHFWJDSVOCPOFKA-UHFFFAOYSA-N
XLogP2.20
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-sulfanylbutanoic acid
CID 159730662
2-sulfanylacetic acid;2-sulfanylbutanoic acid
CID 87126143
(3-butoxy-3-oxopropyl)-λ2-stannane;tris(4-ethyl-2-sulfanyloctanoic acid)
CID 173205426
5-oxo-5-propoxy-2,4-bis(sulfanyl)pentanoic acid
CID 90767518
tetrakis(4-ethyl-2-sulfanyloctanoate);tin(4+)
CID 158685009
2-oxo-3-sulfanylpentanoic acid
CID 19937134
2-sulfanylicosanoic acid
CID 18417186
2,4-bis(hydroxymethyl)hexanoic acid
CID 123629502
(2R,3S)-3-methyl-2-sulfanylpentanoic acid
CID 55302342
2-ethyl-3-sulfanylpentanoic acid
CID 175195304
(2S)-2-(aminomethyl)-5-ethylheptanoic acid
CID 11845860
4-(aminomethyl)-2-methylhexanoic acid
CID 177106642

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-sulfanylhexanoic acid?
The IUPAC name of 4-ethyl-2-sulfanylhexanoic acid (CID 62314700) is 4-ethyl-2-sulfanylhexanoic acid.
What is the SMILES notation for 4-ethyl-2-sulfanylhexanoic acid?
The canonical SMILES for 4-ethyl-2-sulfanylhexanoic acid is CCC(CC)CC(S)C(=O)O.
What is the InChIKey of 4-ethyl-2-sulfanylhexanoic acid?
The InChIKey is HFWJDSVOCPOFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S/c1-3-6(4-2)5-7(11)8(9)10/h6-7,11H,3-5H2,1-2H3,(H,9,10).
What are the key properties of 4-ethyl-2-sulfanylhexanoic acid?
4-ethyl-2-sulfanylhexanoic acid has a molecular weight of 176.28 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-sulfanylhexanoic acid is sourced from PubChem (CID 62314700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).