2-ethyl-6-sulfanylidenehexanoic acid

C8H14O2S — CID 91591395

IUPAC2-ethyl-6-sulfanylidenehexanoic acid
SMILESCCC(CCCC=S)C(=O)O
InChIInChI=1S/C8H14O2S/c1-2-7(8(9)10)5-3-4-6-11/h6-7H,2-5H2,1H3,(H,9,10)
InChIKeyYFSHJSOXICUHFY-UHFFFAOYSA-N
MW174.26 g/mol
LogP2.27
Rot. Bonds6

About 2-ethyl-6-sulfanylidenehexanoic acid

2-ethyl-6-sulfanylidenehexanoic acid (PubChem CID 91591395) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is 2-ethyl-6-sulfanylidenehexanoic acid.

Molecular Properties

Compound Name2-ethyl-6-sulfanylidenehexanoic acid
PubChem CID91591395
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Name2-ethyl-6-sulfanylidenehexanoic acid
SMILESCCC(CCCC=S)C(=O)O
InChIInChI=1S/C8H14O2S/c1-2-7(8(9)10)5-3-4-6-11/h6-7H,2-5H2,1H3,(H,9,10)
InChIKeyYFSHJSOXICUHFY-UHFFFAOYSA-N
XLogP2.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-2-ethyldodec-6-enoic acid
CID 169209778
cobalt;bis(2-ethylhexanoic acid)
CID 85390748
2-ethylhexanoic acid;niobium
CID 87060397
2-ethylhexanoic acid;palladium(2+)
CID 18629949
copper 2-ethylhexanoic acid
CID 54604905
tetrakis(2-ethylhexanoic acid);hafnium
CID 140535448
bis(2-ethylhexanoic acid);manganese(3+)
CID 175736722
bis(2-ethylhexanoic acid);manganese
CID 173402583
2-ethylnon-7-enoic acid
CID 143730555
5-chloro-2-ethylpentanoic acid
CID 55301111
barium(2+);2-ethylhexanoic acid;hydride
CID 172997422
2-ethyl-6-propylheptanedioic acid
CID 154140899

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-sulfanylidenehexanoic acid?
The IUPAC name of 2-ethyl-6-sulfanylidenehexanoic acid (CID 91591395) is 2-ethyl-6-sulfanylidenehexanoic acid.
What is the SMILES notation for 2-ethyl-6-sulfanylidenehexanoic acid?
The canonical SMILES for 2-ethyl-6-sulfanylidenehexanoic acid is CCC(CCCC=S)C(=O)O.
What is the InChIKey of 2-ethyl-6-sulfanylidenehexanoic acid?
The InChIKey is YFSHJSOXICUHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c1-2-7(8(9)10)5-3-4-6-11/h6-7H,2-5H2,1H3,(H,9,10).
What are the key properties of 2-ethyl-6-sulfanylidenehexanoic acid?
2-ethyl-6-sulfanylidenehexanoic acid has a molecular weight of 174.26 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-sulfanylidenehexanoic acid is sourced from PubChem (CID 91591395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).