2-ethyl-2-sulfanyloctanoic acid

C10H20O2S — CID 18926729

IUPAC2-ethyl-2-sulfanyloctanoic acid
SMILESCCCCCCC(S)(CC)C(=O)O
InChIInChI=1S/C10H20O2S/c1-3-5-6-7-8-10(13,4-2)9(11)12/h13H,3-8H2,1-2H3,(H,11,12)
InChIKeyVMOIECAJAJFGGU-UHFFFAOYSA-N
MW204.33 g/mol
LogP3.12
Rot. Bonds7

About 2-ethyl-2-sulfanyloctanoic acid

2-ethyl-2-sulfanyloctanoic acid (PubChem CID 18926729) has the molecular formula C10H20O2S and a molecular weight of 204.33 g/mol. Its IUPAC name is 2-ethyl-2-sulfanyloctanoic acid.

Molecular Properties

Compound Name2-ethyl-2-sulfanyloctanoic acid
PubChem CID18926729
Molecular FormulaC10H20O2S
Molecular Weight204.33 g/mol
Exact Mass204.12
IUPAC Name2-ethyl-2-sulfanyloctanoic acid
SMILESCCCCCCC(S)(CC)C(=O)O
InChIInChI=1S/C10H20O2S/c1-3-5-6-7-8-10(13,4-2)9(11)12/h13H,3-8H2,1-2H3,(H,11,12)
InChIKeyVMOIECAJAJFGGU-UHFFFAOYSA-N
XLogP3.12
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 ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-2-sulfanyltetradecanoic acid
CID 19798964
2-(methoxymethyl)-2-sulfanylnonadecanoic acid
CID 172685453
2,2-diethyltridecanoic acid
CID 138578067
2,2-diethylnonadecanoic acid
CID 139750929
2-dodecyl-2-octyltetradecanoic acid
CID 24889792
2,2-dihexyldecanoic acid
CID 57072933
2,9-dihexyl-2,9-dioctyldecanedioic acid
CID 172763339
2-butyl-2-ethylnonanoic acid
CID 57042574
2-nonyl-2-(sulfanylmethyl)undecanoic acid
CID 87392975
2-dodecyl-2-(sulfanylmethyl)tetradecanoic acid
CID 142625168
2-hexyl-2-propylnonanoic acid
CID 25095857
2,2-dibutyloctanoic acid;neodymium
CID 174758367

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-sulfanyloctanoic acid?
The IUPAC name of 2-ethyl-2-sulfanyloctanoic acid (CID 18926729) is 2-ethyl-2-sulfanyloctanoic acid.
What is the SMILES notation for 2-ethyl-2-sulfanyloctanoic acid?
The canonical SMILES for 2-ethyl-2-sulfanyloctanoic acid is CCCCCCC(S)(CC)C(=O)O.
What is the InChIKey of 2-ethyl-2-sulfanyloctanoic acid?
The InChIKey is VMOIECAJAJFGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2S/c1-3-5-6-7-8-10(13,4-2)9(11)12/h13H,3-8H2,1-2H3,(H,11,12).
What are the key properties of 2-ethyl-2-sulfanyloctanoic acid?
2-ethyl-2-sulfanyloctanoic acid has a molecular weight of 204.33 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-sulfanyloctanoic acid is sourced from PubChem (CID 18926729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).