1-sulfanylpentane-1,1,2,2-tetrol

C5H12O4S — CID 89422364

IUPAC1-sulfanylpentane-1,1,2,2-tetrol
SMILESCCCC(O)(O)C(O)(O)S
InChIInChI=1S/C5H12O4S/c1-2-3-4(6,7)5(8,9)10/h6-10H,2-3H2,1H3
InChIKeyJIYOAECOCVVUAU-UHFFFAOYSA-N
MW168.21 g/mol
LogP-0.96
Rot. Bonds3

About 1-sulfanylpentane-1,1,2,2-tetrol

1-sulfanylpentane-1,1,2,2-tetrol (PubChem CID 89422364) has the molecular formula C5H12O4S and a molecular weight of 168.21 g/mol. Its IUPAC name is 1-sulfanylpentane-1,1,2,2-tetrol.

Molecular Properties

Compound Name1-sulfanylpentane-1,1,2,2-tetrol
PubChem CID89422364
Molecular FormulaC5H12O4S
Molecular Weight168.21 g/mol
Exact Mass168.05
IUPAC Name1-sulfanylpentane-1,1,2,2-tetrol
SMILESCCCC(O)(O)C(O)(O)S
InChIInChI=1S/C5H12O4S/c1-2-3-4(6,7)5(8,9)10/h6-10H,2-3H2,1H3
InChIKeyJIYOAECOCVVUAU-UHFFFAOYSA-N
XLogP-0.96
TPSA80.92 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.21
LogP ≤ 5-0.96
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-sulfanylpentane-1,1,2,2-tetrol?
The IUPAC name of 1-sulfanylpentane-1,1,2,2-tetrol (CID 89422364) is 1-sulfanylpentane-1,1,2,2-tetrol.
What is the SMILES notation for 1-sulfanylpentane-1,1,2,2-tetrol?
The canonical SMILES for 1-sulfanylpentane-1,1,2,2-tetrol is CCCC(O)(O)C(O)(O)S.
What is the InChIKey of 1-sulfanylpentane-1,1,2,2-tetrol?
The InChIKey is JIYOAECOCVVUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O4S/c1-2-3-4(6,7)5(8,9)10/h6-10H,2-3H2,1H3.
What are the key properties of 1-sulfanylpentane-1,1,2,2-tetrol?
1-sulfanylpentane-1,1,2,2-tetrol has a molecular weight of 168.21 g/mol, XLogP of -0.96, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-sulfanylpentane-1,1,2,2-tetrol is sourced from PubChem (CID 89422364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).