hexane-1,2,6-triol;bis(2-sulfanylacetic acid)

C10H22O7S2 — CID 88802722

IUPAChexane-1,2,6-triol;bis(2-sulfanylacetic acid)
SMILESO=C(O)CS.O=C(O)CS.OCCCCC(O)CO
InChIInChI=1S/C6H14O3.2C2H4O2S/c7-4-2-1-3-6(9)5-8;2*3-2(4)1-5/h6-9H,1-5H2;2*5H,1H2,(H,3,4)
InChIKeyQDHKMMWWUDSVTF-UHFFFAOYSA-N
MW318.41 g/mol
LogP-0.50
Rot. Bonds7

About hexane-1,2,6-triol;bis(2-sulfanylacetic acid)

hexane-1,2,6-triol;bis(2-sulfanylacetic acid) (PubChem CID 88802722) has the molecular formula C10H22O7S2 and a molecular weight of 318.41 g/mol. Its IUPAC name is hexane-1,2,6-triol;bis(2-sulfanylacetic acid).

Molecular Properties

Compound Namehexane-1,2,6-triol;bis(2-sulfanylacetic acid)
PubChem CID88802722
Molecular FormulaC10H22O7S2
Molecular Weight318.41 g/mol
Exact Mass318.08
IUPAC Namehexane-1,2,6-triol;bis(2-sulfanylacetic acid)
SMILESO=C(O)CS.O=C(O)CS.OCCCCC(O)CO
InChIInChI=1S/C6H14O3.2C2H4O2S/c7-4-2-1-3-6(9)5-8;2*3-2(4)1-5/h6-9H,1-5H2;2*5H,1H2,(H,3,4)
InChIKeyQDHKMMWWUDSVTF-UHFFFAOYSA-N
XLogP-0.50
TPSA135.29 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.41
LogP ≤ 5-0.50
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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

18,19-dihydroxynonadecanoic acid
CID 87167042
5,6-dihydroxyhexanoic acid
CID 15140307
(5S)-5,6-dihydroxyhexanoic acid
CID 88918822
4,12-dihydroxydodecanoic acid
CID 90020174
(9S)-9,18-dihydroxyoctadecanoic acid
CID 163000133
6-sulfanylhexane-1,5-diol
CID 87070594
hexane-1,2,6-triol;(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
CID 87789645
hexane-1,2-diol;hexane-1,2,6-triol
CID 22728671
dodecane-1,2,11,12-tetrol
CID 71392430
decane-1,10-diol;nonane-1,2-diol
CID 174889231
ethanesulfonic acid;octane-1,2,8-triol
CID 173057717
heptacosane-1,10,27-triol
CID 56980866

Frequently Asked Questions

What is the IUPAC name of hexane-1,2,6-triol;bis(2-sulfanylacetic acid)?
The IUPAC name of hexane-1,2,6-triol;bis(2-sulfanylacetic acid) (CID 88802722) is hexane-1,2,6-triol;bis(2-sulfanylacetic acid).
What is the SMILES notation for hexane-1,2,6-triol;bis(2-sulfanylacetic acid)?
The canonical SMILES for hexane-1,2,6-triol;bis(2-sulfanylacetic acid) is O=C(O)CS.O=C(O)CS.OCCCCC(O)CO.
What is the InChIKey of hexane-1,2,6-triol;bis(2-sulfanylacetic acid)?
The InChIKey is QDHKMMWWUDSVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3.2C2H4O2S/c7-4-2-1-3-6(9)5-8;2*3-2(4)1-5/h6-9H,1-5H2;2*5H,1H2,(H,3,4).
What are the key properties of hexane-1,2,6-triol;bis(2-sulfanylacetic acid)?
hexane-1,2,6-triol;bis(2-sulfanylacetic acid) has a molecular weight of 318.41 g/mol, XLogP of -0.50, 7 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-1,2,6-triol;bis(2-sulfanylacetic acid) is sourced from PubChem (CID 88802722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).