1-sulfanylhexane-1,1,2,2-tetrol

C6H14O4S — CID 89422287

IUPAC1-sulfanylhexane-1,1,2,2-tetrol
SMILESCCCCC(O)(O)C(O)(O)S
InChIInChI=1S/C6H14O4S/c1-2-3-4-5(7,8)6(9,10)11/h7-11H,2-4H2,1H3
InChIKeyPYQZAMYGDYPOKP-UHFFFAOYSA-N
MW182.24 g/mol
LogP-0.57
Rot. Bonds4

About 1-sulfanylhexane-1,1,2,2-tetrol

1-sulfanylhexane-1,1,2,2-tetrol (PubChem CID 89422287) has the molecular formula C6H14O4S and a molecular weight of 182.24 g/mol. Its IUPAC name is 1-sulfanylhexane-1,1,2,2-tetrol.

Molecular Properties

Compound Name1-sulfanylhexane-1,1,2,2-tetrol
PubChem CID89422287
Molecular FormulaC6H14O4S
Molecular Weight182.24 g/mol
Exact Mass182.06
IUPAC Name1-sulfanylhexane-1,1,2,2-tetrol
SMILESCCCCC(O)(O)C(O)(O)S
InChIInChI=1S/C6H14O4S/c1-2-3-4-5(7,8)6(9,10)11/h7-11H,2-4H2,1H3
InChIKeyPYQZAMYGDYPOKP-UHFFFAOYSA-N
XLogP-0.57
TPSA80.92 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 5-0.57
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-sulfanylhexane-1,1,2,2-tetrol?
The IUPAC name of 1-sulfanylhexane-1,1,2,2-tetrol (CID 89422287) is 1-sulfanylhexane-1,1,2,2-tetrol.
What is the SMILES notation for 1-sulfanylhexane-1,1,2,2-tetrol?
The canonical SMILES for 1-sulfanylhexane-1,1,2,2-tetrol is CCCCC(O)(O)C(O)(O)S.
What is the InChIKey of 1-sulfanylhexane-1,1,2,2-tetrol?
The InChIKey is PYQZAMYGDYPOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O4S/c1-2-3-4-5(7,8)6(9,10)11/h7-11H,2-4H2,1H3.
What are the key properties of 1-sulfanylhexane-1,1,2,2-tetrol?
1-sulfanylhexane-1,1,2,2-tetrol has a molecular weight of 182.24 g/mol, XLogP of -0.57, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-sulfanylhexane-1,1,2,2-tetrol is sourced from PubChem (CID 89422287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).