octane-1,1-diol;bis(2-sulfanylpropanoic acid)

C14H30O6S2 — CID 87208326

IUPACoctane-1,1-diol;bis(2-sulfanylpropanoic acid)
SMILESCC(S)C(=O)O.CC(S)C(=O)O.CCCCCCCC(O)O
InChIInChI=1S/C8H18O2.2C3H6O2S/c1-2-3-4-5-6-7-8(9)10;2*1-2(6)3(4)5/h8-10H,2-7H2,1H3;2*2,6H,1H3,(H,4,5)
InChIKeyRALSMBJMIHTMKC-UHFFFAOYSA-N
MW358.52 g/mol
LogP2.44
Rot. Bonds8

About octane-1,1-diol;bis(2-sulfanylpropanoic acid)

octane-1,1-diol;bis(2-sulfanylpropanoic acid) (PubChem CID 87208326) has the molecular formula C14H30O6S2 and a molecular weight of 358.52 g/mol. Its IUPAC name is octane-1,1-diol;bis(2-sulfanylpropanoic acid).

Molecular Properties

Compound Nameoctane-1,1-diol;bis(2-sulfanylpropanoic acid)
PubChem CID87208326
Molecular FormulaC14H30O6S2
Molecular Weight358.52 g/mol
Exact Mass358.15
IUPAC Nameoctane-1,1-diol;bis(2-sulfanylpropanoic acid)
SMILESCC(S)C(=O)O.CC(S)C(=O)O.CCCCCCCC(O)O
InChIInChI=1S/C8H18O2.2C3H6O2S/c1-2-3-4-5-6-7-8(9)10;2*1-2(6)3(4)5/h8-10H,2-7H2,1H3;2*2,6H,1H3,(H,4,5)
InChIKeyRALSMBJMIHTMKC-UHFFFAOYSA-N
XLogP2.44
TPSA115.06 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.52
LogP ≤ 52.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

decane;dodecane-1,1-diol
CID 162011285
tetradecane-1,1-diol;tridecane-1,1-diol
CID 87487679
heptane-1,1-diol;hexane-1,1-diol
CID 161393558
nonacosane-1,1-diol
CID 23066924
dodecane-1,1-diol;dihydrochloride
CID 87128887
CID 172691644
CID 172691644
dodecane-1,1-diol;hexanedioic acid
CID 160695318
hexane-1,1-diol;tetradecanedioic acid
CID 175798727
decanedioic acid;tetradecane-1,1-diol
CID 175902897
dodecane-1,1-diol;bis(dodecanoic acid)
CID 121388000
5-sulfanylhexadecane-1,1-diol
CID 57290183
2-sulfanylicosanoic acid
CID 18417186

Frequently Asked Questions

What is the IUPAC name of octane-1,1-diol;bis(2-sulfanylpropanoic acid)?
The IUPAC name of octane-1,1-diol;bis(2-sulfanylpropanoic acid) (CID 87208326) is octane-1,1-diol;bis(2-sulfanylpropanoic acid).
What is the SMILES notation for octane-1,1-diol;bis(2-sulfanylpropanoic acid)?
The canonical SMILES for octane-1,1-diol;bis(2-sulfanylpropanoic acid) is CC(S)C(=O)O.CC(S)C(=O)O.CCCCCCCC(O)O.
What is the InChIKey of octane-1,1-diol;bis(2-sulfanylpropanoic acid)?
The InChIKey is RALSMBJMIHTMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O2.2C3H6O2S/c1-2-3-4-5-6-7-8(9)10;2*1-2(6)3(4)5/h8-10H,2-7H2,1H3;2*2,6H,1H3,(H,4,5).
What are the key properties of octane-1,1-diol;bis(2-sulfanylpropanoic acid)?
octane-1,1-diol;bis(2-sulfanylpropanoic acid) has a molecular weight of 358.52 g/mol, XLogP of 2.44, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for octane-1,1-diol;bis(2-sulfanylpropanoic acid) is sourced from PubChem (CID 87208326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).