(4-methyldithiolan-4-yl)methanediol

C5H10O2S2 — CID 91318753

IUPAC(4-methyldithiolan-4-yl)methanediol
SMILESCC1(C(O)O)CSSC1
InChIInChI=1S/C5H10O2S2/c1-5(4(6)7)2-8-9-3-5/h4,6-7H,2-3H2,1H3
InChIKeyHBVBDDQTQGMDJJ-UHFFFAOYSA-N
MW166.27 g/mol
LogP0.70
Rot. Bonds1

About (4-methyldithiolan-4-yl)methanediol

(4-methyldithiolan-4-yl)methanediol (PubChem CID 91318753) has the molecular formula C5H10O2S2 and a molecular weight of 166.27 g/mol. Its IUPAC name is (4-methyldithiolan-4-yl)methanediol.

Molecular Properties

Compound Name(4-methyldithiolan-4-yl)methanediol
PubChem CID91318753
Molecular FormulaC5H10O2S2
Molecular Weight166.27 g/mol
Exact Mass166.01
IUPAC Name(4-methyldithiolan-4-yl)methanediol
SMILESCC1(C(O)O)CSSC1
InChIInChI=1S/C5H10O2S2/c1-5(4(6)7)2-8-9-3-5/h4,6-7H,2-3H2,1H3
InChIKeyHBVBDDQTQGMDJJ-UHFFFAOYSA-N
XLogP0.70
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.27
LogP ≤ 50.70
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (4-methyldithiolan-4-yl)methanediol?
The IUPAC name of (4-methyldithiolan-4-yl)methanediol (CID 91318753) is (4-methyldithiolan-4-yl)methanediol.
What is the SMILES notation for (4-methyldithiolan-4-yl)methanediol?
The canonical SMILES for (4-methyldithiolan-4-yl)methanediol is CC1(C(O)O)CSSC1.
What is the InChIKey of (4-methyldithiolan-4-yl)methanediol?
The InChIKey is HBVBDDQTQGMDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2S2/c1-5(4(6)7)2-8-9-3-5/h4,6-7H,2-3H2,1H3.
What are the key properties of (4-methyldithiolan-4-yl)methanediol?
(4-methyldithiolan-4-yl)methanediol has a molecular weight of 166.27 g/mol, XLogP of 0.70, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyldithiolan-4-yl)methanediol is sourced from PubChem (CID 91318753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).