1,1-bis(sulfanyl)pentane-1,2,2-triol

C5H12O3S2 — CID 89422410

IUPAC1,1-bis(sulfanyl)pentane-1,2,2-triol
SMILESCCCC(O)(O)C(O)(S)S
InChIInChI=1S/C5H12O3S2/c1-2-3-4(6,7)5(8,9)10/h6-10H,2-3H2,1H3
InChIKeyVAMUJUKYDOQSSS-UHFFFAOYSA-N
MW184.28 g/mol
LogP-0.03
Rot. Bonds3

About 1,1-bis(sulfanyl)pentane-1,2,2-triol

1,1-bis(sulfanyl)pentane-1,2,2-triol (PubChem CID 89422410) has the molecular formula C5H12O3S2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 1,1-bis(sulfanyl)pentane-1,2,2-triol.

Molecular Properties

Compound Name1,1-bis(sulfanyl)pentane-1,2,2-triol
PubChem CID89422410
Molecular FormulaC5H12O3S2
Molecular Weight184.28 g/mol
Exact Mass184.02
IUPAC Name1,1-bis(sulfanyl)pentane-1,2,2-triol
SMILESCCCC(O)(O)C(O)(S)S
InChIInChI=1S/C5H12O3S2/c1-2-3-4(6,7)5(8,9)10/h6-10H,2-3H2,1H3
InChIKeyVAMUJUKYDOQSSS-UHFFFAOYSA-N
XLogP-0.03
TPSA60.69 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 5-0.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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 1,1-bis(sulfanyl)pentane-1,2,2-triol?
The IUPAC name of 1,1-bis(sulfanyl)pentane-1,2,2-triol (CID 89422410) is 1,1-bis(sulfanyl)pentane-1,2,2-triol.
What is the SMILES notation for 1,1-bis(sulfanyl)pentane-1,2,2-triol?
The canonical SMILES for 1,1-bis(sulfanyl)pentane-1,2,2-triol is CCCC(O)(O)C(O)(S)S.
What is the InChIKey of 1,1-bis(sulfanyl)pentane-1,2,2-triol?
The InChIKey is VAMUJUKYDOQSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O3S2/c1-2-3-4(6,7)5(8,9)10/h6-10H,2-3H2,1H3.
What are the key properties of 1,1-bis(sulfanyl)pentane-1,2,2-triol?
1,1-bis(sulfanyl)pentane-1,2,2-triol has a molecular weight of 184.28 g/mol, XLogP of -0.03, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(sulfanyl)pentane-1,2,2-triol is sourced from PubChem (CID 89422410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).