[4-(hydroperoxymethyl)dithiolan-4-yl]methanol

C5H10O3S2 — CID 145337638

IUPAC[4-(hydroperoxymethyl)dithiolan-4-yl]methanol
SMILESOCC1(COO)CSSC1
InChIInChI=1S/C5H10O3S2/c6-1-5(2-8-7)3-9-10-4-5/h6-7H,1-4H2
InChIKeyYZUCQSAMJGATJU-UHFFFAOYSA-N
MW182.27 g/mol
LogP0.85
Rot. Bonds3

About [4-(hydroperoxymethyl)dithiolan-4-yl]methanol

[4-(hydroperoxymethyl)dithiolan-4-yl]methanol (PubChem CID 145337638) has the molecular formula C5H10O3S2 and a molecular weight of 182.27 g/mol. Its IUPAC name is [4-(hydroperoxymethyl)dithiolan-4-yl]methanol.

Molecular Properties

Compound Name[4-(hydroperoxymethyl)dithiolan-4-yl]methanol
PubChem CID145337638
Molecular FormulaC5H10O3S2
Molecular Weight182.27 g/mol
Exact Mass182.01
IUPAC Name[4-(hydroperoxymethyl)dithiolan-4-yl]methanol
SMILESOCC1(COO)CSSC1
InChIInChI=1S/C5H10O3S2/c6-1-5(2-8-7)3-9-10-4-5/h6-7H,1-4H2
InChIKeyYZUCQSAMJGATJU-UHFFFAOYSA-N
XLogP0.85
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(hydroperoxymethyl)dithiolan-4-yl]methanol?
The IUPAC name of [4-(hydroperoxymethyl)dithiolan-4-yl]methanol (CID 145337638) is [4-(hydroperoxymethyl)dithiolan-4-yl]methanol.
What is the SMILES notation for [4-(hydroperoxymethyl)dithiolan-4-yl]methanol?
The canonical SMILES for [4-(hydroperoxymethyl)dithiolan-4-yl]methanol is OCC1(COO)CSSC1.
What is the InChIKey of [4-(hydroperoxymethyl)dithiolan-4-yl]methanol?
The InChIKey is YZUCQSAMJGATJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O3S2/c6-1-5(2-8-7)3-9-10-4-5/h6-7H,1-4H2.
What are the key properties of [4-(hydroperoxymethyl)dithiolan-4-yl]methanol?
[4-(hydroperoxymethyl)dithiolan-4-yl]methanol has a molecular weight of 182.27 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroperoxymethyl)dithiolan-4-yl]methanol is sourced from PubChem (CID 145337638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).