propanoic acid;bis(2-sulfanylhexanoic acid)

C18H36O8S2 — CID 157203259

IUPACpropanoic acid;bis(2-sulfanylhexanoic acid)
SMILESCCC(=O)O.CCC(=O)O.CCCCC(S)C(=O)O.CCCCC(S)C(=O)O
InChIInChI=1S/2C6H12O2S.2C3H6O2/c2*1-2-3-4-5(9)6(7)8;2*1-2-3(4)5/h2*5,9H,2-4H2,1H3,(H,7,8);2*2H2,1H3,(H,4,5)
InChIKeyARAYALJWMHFLDO-UHFFFAOYSA-N
MW444.61 g/mol
LogP4.08
Rot. Bonds10

About propanoic acid;bis(2-sulfanylhexanoic acid)

propanoic acid;bis(2-sulfanylhexanoic acid) (PubChem CID 157203259) has the molecular formula C18H36O8S2 and a molecular weight of 444.61 g/mol. Its IUPAC name is propanoic acid;bis(2-sulfanylhexanoic acid).

Molecular Properties

Compound Namepropanoic acid;bis(2-sulfanylhexanoic acid)
PubChem CID157203259
Molecular FormulaC18H36O8S2
Molecular Weight444.61 g/mol
Exact Mass444.19
IUPAC Namepropanoic acid;bis(2-sulfanylhexanoic acid)
SMILESCCC(=O)O.CCC(=O)O.CCCCC(S)C(=O)O.CCCCC(S)C(=O)O
InChIInChI=1S/2C6H12O2S.2C3H6O2/c2*1-2-3-4-5(9)6(7)8;2*1-2-3(4)5/h2*5,9H,2-4H2,1H3,(H,7,8);2*2H2,1H3,(H,4,5)
InChIKeyARAYALJWMHFLDO-UHFFFAOYSA-N
XLogP4.08
TPSA149.20 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.61
LogP ≤ 54.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-sulfanylicosanoic acid
CID 18417186
2-sulfanyloctanoic acid;6-sulfanyloctanoic acid
CID 141196496
antimony(5+);pentakis(2-sulfanylhexanoate)
CID 173438016
dioctyltin;8-methyl-2-sulfanylnonanoic acid
CID 161418143
decane;propanoic acid
CID 158826686
(2R)-2-chlorohexanoic acid
CID 12732681
2-butylpropanedioic acid;dihydrochloride
CID 87134690
2-sulfanylheptanoate
CID 22594709
azane;dodecane;propanoic acid
CID 173003652
CID 87702087
CID 87702087
magnesium;2-butylpropanedioic acid;hydride
CID 174337936
(2R)-2-hydroxyhexanoic acid
CID 6995511

Frequently Asked Questions

What is the IUPAC name of propanoic acid;bis(2-sulfanylhexanoic acid)?
The IUPAC name of propanoic acid;bis(2-sulfanylhexanoic acid) (CID 157203259) is propanoic acid;bis(2-sulfanylhexanoic acid).
What is the SMILES notation for propanoic acid;bis(2-sulfanylhexanoic acid)?
The canonical SMILES for propanoic acid;bis(2-sulfanylhexanoic acid) is CCC(=O)O.CCC(=O)O.CCCCC(S)C(=O)O.CCCCC(S)C(=O)O.
What is the InChIKey of propanoic acid;bis(2-sulfanylhexanoic acid)?
The InChIKey is ARAYALJWMHFLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H12O2S.2C3H6O2/c2*1-2-3-4-5(9)6(7)8;2*1-2-3(4)5/h2*5,9H,2-4H2,1H3,(H,7,8);2*2H2,1H3,(H,4,5).
What are the key properties of propanoic acid;bis(2-sulfanylhexanoic acid)?
propanoic acid;bis(2-sulfanylhexanoic acid) has a molecular weight of 444.61 g/mol, XLogP of 4.08, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propanoic acid;bis(2-sulfanylhexanoic acid) is sourced from PubChem (CID 157203259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).