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

C6H14O3S2 — CID 89422409

IUPAC1,1-bis(sulfanyl)hexane-1,2,2-triol
SMILESCCCCC(O)(O)C(O)(S)S
InChIInChI=1S/C6H14O3S2/c1-2-3-4-5(7,8)6(9,10)11/h7-11H,2-4H2,1H3
InChIKeyGKQULTCJTSAWDL-UHFFFAOYSA-N
MW198.31 g/mol
LogP0.36
Rot. Bonds4

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

1,1-bis(sulfanyl)hexane-1,2,2-triol (PubChem CID 89422409) has the molecular formula C6H14O3S2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 1,1-bis(sulfanyl)hexane-1,2,2-triol.

Molecular Properties

Compound Name1,1-bis(sulfanyl)hexane-1,2,2-triol
PubChem CID89422409
Molecular FormulaC6H14O3S2
Molecular Weight198.31 g/mol
Exact Mass198.04
IUPAC Name1,1-bis(sulfanyl)hexane-1,2,2-triol
SMILESCCCCC(O)(O)C(O)(S)S
InChIInChI=1S/C6H14O3S2/c1-2-3-4-5(7,8)6(9,10)11/h7-11H,2-4H2,1H3
InChIKeyGKQULTCJTSAWDL-UHFFFAOYSA-N
XLogP0.36
TPSA60.69 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 50.36
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)hexane-1,2,2-triol?
The IUPAC name of 1,1-bis(sulfanyl)hexane-1,2,2-triol (CID 89422409) is 1,1-bis(sulfanyl)hexane-1,2,2-triol.
What is the SMILES notation for 1,1-bis(sulfanyl)hexane-1,2,2-triol?
The canonical SMILES for 1,1-bis(sulfanyl)hexane-1,2,2-triol is CCCCC(O)(O)C(O)(S)S.
What is the InChIKey of 1,1-bis(sulfanyl)hexane-1,2,2-triol?
The InChIKey is GKQULTCJTSAWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3S2/c1-2-3-4-5(7,8)6(9,10)11/h7-11H,2-4H2,1H3.
What are the key properties of 1,1-bis(sulfanyl)hexane-1,2,2-triol?
1,1-bis(sulfanyl)hexane-1,2,2-triol has a molecular weight of 198.31 g/mol, XLogP of 0.36, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(sulfanyl)hexane-1,2,2-triol is sourced from PubChem (CID 89422409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).