dithiolan-3-yl(methoxy)methanol

C5H10O2S2 — CID 163473022

IUPACdithiolan-3-yl(methoxy)methanol
SMILESCOC(O)C1CCSS1
InChIInChI=1S/C5H10O2S2/c1-7-5(6)4-2-3-8-9-4/h4-6H,2-3H2,1H3
InChIKeyBYCZTCWTHAGPDX-UHFFFAOYSA-N
MW166.27 g/mol
LogP1.10
Rot. Bonds2

About dithiolan-3-yl(methoxy)methanol

dithiolan-3-yl(methoxy)methanol (PubChem CID 163473022) has the molecular formula C5H10O2S2 and a molecular weight of 166.27 g/mol. Its IUPAC name is dithiolan-3-yl(methoxy)methanol.

Molecular Properties

Compound Namedithiolan-3-yl(methoxy)methanol
PubChem CID163473022
Molecular FormulaC5H10O2S2
Molecular Weight166.27 g/mol
Exact Mass166.01
IUPAC Namedithiolan-3-yl(methoxy)methanol
SMILESCOC(O)C1CCSS1
InChIInChI=1S/C5H10O2S2/c1-7-5(6)4-2-3-8-9-4/h4-6H,2-3H2,1H3
InChIKeyBYCZTCWTHAGPDX-UHFFFAOYSA-N
XLogP1.10
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.27
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Dithiolan-3-ylmethanediol
CID 57210140
2-(Dithiolan-3-yl)ethane-1,1-diol
CID 89152100
2,3-Bis(sulfanyl)butane-1,1-diol
CID 91038530
2-(Dithiolan-3-yl)-1-hydroxyethanolate
CID 91167059
(4-Methyldithiolan-4-yl)methanediol
CID 91318753
(1S)-1-methoxy-3-sulfanylpropan-1-ol
CID 122683345
Ethoxy-(4-methyldithiolan-4-yl)methanol
CID 164069820

Frequently Asked Questions

What is the IUPAC name of dithiolan-3-yl(methoxy)methanol?
The IUPAC name of dithiolan-3-yl(methoxy)methanol (CID 163473022) is dithiolan-3-yl(methoxy)methanol.
What is the SMILES notation for dithiolan-3-yl(methoxy)methanol?
The canonical SMILES for dithiolan-3-yl(methoxy)methanol is COC(O)C1CCSS1.
What is the InChIKey of dithiolan-3-yl(methoxy)methanol?
The InChIKey is BYCZTCWTHAGPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2S2/c1-7-5(6)4-2-3-8-9-4/h4-6H,2-3H2,1H3.
What are the key properties of dithiolan-3-yl(methoxy)methanol?
dithiolan-3-yl(methoxy)methanol has a molecular weight of 166.27 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dithiolan-3-yl(methoxy)methanol is sourced from PubChem (CID 163473022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).