butane-1,3-diol;bis(4-sulfanylpentanoic acid)

C14H30O6S2 — CID 87924674

IUPACbutane-1,3-diol;bis(4-sulfanylpentanoic acid)
SMILESCC(O)CCO.CC(S)CCC(=O)O.CC(S)CCC(=O)O
InChIInChI=1S/2C5H10O2S.C4H10O2/c2*1-4(8)2-3-5(6)7;1-4(6)2-3-5/h2*4,8H,2-3H2,1H3,(H,6,7);4-6H,2-3H2,1H3
InChIKeyQCWZQHZAVLNAAS-UHFFFAOYSA-N
MW358.52 g/mol
LogP2.09
Rot. Bonds8

About butane-1,3-diol;bis(4-sulfanylpentanoic acid)

butane-1,3-diol;bis(4-sulfanylpentanoic acid) (PubChem CID 87924674) has the molecular formula C14H30O6S2 and a molecular weight of 358.52 g/mol. Its IUPAC name is butane-1,3-diol;bis(4-sulfanylpentanoic acid).

Molecular Properties

Compound Namebutane-1,3-diol;bis(4-sulfanylpentanoic acid)
PubChem CID87924674
Molecular FormulaC14H30O6S2
Molecular Weight358.52 g/mol
Exact Mass358.15
IUPAC Namebutane-1,3-diol;bis(4-sulfanylpentanoic acid)
SMILESCC(O)CCO.CC(S)CCC(=O)O.CC(S)CCC(=O)O
InChIInChI=1S/2C5H10O2S.C4H10O2/c2*1-4(8)2-3-5(6)7;1-4(6)2-3-5/h2*4,8H,2-3H2,1H3,(H,6,7);4-6H,2-3H2,1H3
InChIKeyQCWZQHZAVLNAAS-UHFFFAOYSA-N
XLogP2.09
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 ≤ 52.09
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

(4R,7R)-4,7-dihydroxyoctanoic acid
CID 90401423
butane-1,3-diol;bis(octadecanoic acid)
CID 161005414
butane-1,3-diol
CID 159666523
butane-1,3-diol;3-hydroxy-4-oxo-4-sulfanylbutanoic acid
CID 88605724
bis(hexanedioic acid);hexane-1,5-diol
CID 159262275
hexanedioic acid;hexane-2,5-diol
CID 160536258
butane-1,3-diol;ethanol
CID 88835658
4-methylpentanoic acid;2-methylpropan-1-ol;hydrate
CID 87856192
benzoic acid;butane-1,3-diol
CID 66626965
4-amino-4-hydroxybutanoic acid;palladium
CID 87204989
magnesium;hydride;4-methylpentanoic acid
CID 174689724
20-hydroxyhenicosanoic acid
CID 19591814

Frequently Asked Questions

What is the IUPAC name of butane-1,3-diol;bis(4-sulfanylpentanoic acid)?
The IUPAC name of butane-1,3-diol;bis(4-sulfanylpentanoic acid) (CID 87924674) is butane-1,3-diol;bis(4-sulfanylpentanoic acid).
What is the SMILES notation for butane-1,3-diol;bis(4-sulfanylpentanoic acid)?
The canonical SMILES for butane-1,3-diol;bis(4-sulfanylpentanoic acid) is CC(O)CCO.CC(S)CCC(=O)O.CC(S)CCC(=O)O.
What is the InChIKey of butane-1,3-diol;bis(4-sulfanylpentanoic acid)?
The InChIKey is QCWZQHZAVLNAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H10O2S.C4H10O2/c2*1-4(8)2-3-5(6)7;1-4(6)2-3-5/h2*4,8H,2-3H2,1H3,(H,6,7);4-6H,2-3H2,1H3.
What are the key properties of butane-1,3-diol;bis(4-sulfanylpentanoic acid)?
butane-1,3-diol;bis(4-sulfanylpentanoic acid) has a molecular weight of 358.52 g/mol, XLogP of 2.09, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,3-diol;bis(4-sulfanylpentanoic acid) is sourced from PubChem (CID 87924674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).