2,3-bis(sulfanyl)pentane-2,3-diol

C5H12O2S2 — CID 19751587

IUPAC2,3-bis(sulfanyl)pentane-2,3-diol
SMILESCCC(O)(S)C(C)(O)S
InChIInChI=1S/C5H12O2S2/c1-3-5(7,9)4(2,6)8/h6-9H,3H2,1-2H3
InChIKeyRNPQTRWCEOSYGV-UHFFFAOYSA-N
MW168.28 g/mol
LogP0.65
Rot. Bonds2

About 2,3-bis(sulfanyl)pentane-2,3-diol

2,3-bis(sulfanyl)pentane-2,3-diol (PubChem CID 19751587) has the molecular formula C5H12O2S2 and a molecular weight of 168.28 g/mol. Its IUPAC name is 2,3-bis(sulfanyl)pentane-2,3-diol.

Molecular Properties

Compound Name2,3-bis(sulfanyl)pentane-2,3-diol
PubChem CID19751587
Molecular FormulaC5H12O2S2
Molecular Weight168.28 g/mol
Exact Mass168.03
IUPAC Name2,3-bis(sulfanyl)pentane-2,3-diol
SMILESCCC(O)(S)C(C)(O)S
InChIInChI=1S/C5H12O2S2/c1-3-5(7,9)4(2,6)8/h6-9H,3H2,1-2H3
InChIKeyRNPQTRWCEOSYGV-UHFFFAOYSA-N
XLogP0.65
TPSA40.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.28
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(sulfanyl)pentane-2,3-diol?
The IUPAC name of 2,3-bis(sulfanyl)pentane-2,3-diol (CID 19751587) is 2,3-bis(sulfanyl)pentane-2,3-diol.
What is the SMILES notation for 2,3-bis(sulfanyl)pentane-2,3-diol?
The canonical SMILES for 2,3-bis(sulfanyl)pentane-2,3-diol is CCC(O)(S)C(C)(O)S.
What is the InChIKey of 2,3-bis(sulfanyl)pentane-2,3-diol?
The InChIKey is RNPQTRWCEOSYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O2S2/c1-3-5(7,9)4(2,6)8/h6-9H,3H2,1-2H3.
What are the key properties of 2,3-bis(sulfanyl)pentane-2,3-diol?
2,3-bis(sulfanyl)pentane-2,3-diol has a molecular weight of 168.28 g/mol, XLogP of 0.65, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(sulfanyl)pentane-2,3-diol is sourced from PubChem (CID 19751587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).