(1,2-dimethylidenedithiolan-3-yl)methanol

C6H12OS2 — CID 54117869

IUPAC(1,2-dimethylidenedithiolan-3-yl)methanol
SMILESC=S1CCC(CO)S1=C
InChIInChI=1S/C6H12OS2/c1-8-4-3-6(5-7)9(8)2/h6-7H,1-5H2
InChIKeyNLPXRDJPIQKFCB-UHFFFAOYSA-N
MW164.29 g/mol
LogP1.07
Rot. Bonds1

About (1,2-dimethylidenedithiolan-3-yl)methanol

(1,2-dimethylidenedithiolan-3-yl)methanol (PubChem CID 54117869) has the molecular formula C6H12OS2 and a molecular weight of 164.29 g/mol. Its IUPAC name is (1,2-dimethylidenedithiolan-3-yl)methanol.

Molecular Properties

Compound Name(1,2-dimethylidenedithiolan-3-yl)methanol
PubChem CID54117869
Molecular FormulaC6H12OS2
Molecular Weight164.29 g/mol
Exact Mass164.03
IUPAC Name(1,2-dimethylidenedithiolan-3-yl)methanol
SMILESC=S1CCC(CO)S1=C
InChIInChI=1S/C6H12OS2/c1-8-4-3-6(5-7)9(8)2/h6-7H,1-5H2
InChIKeyNLPXRDJPIQKFCB-UHFFFAOYSA-N
XLogP1.07
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.29
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,2-dimethylidenedithiolan-3-yl)methanol?
The IUPAC name of (1,2-dimethylidenedithiolan-3-yl)methanol (CID 54117869) is (1,2-dimethylidenedithiolan-3-yl)methanol.
What is the SMILES notation for (1,2-dimethylidenedithiolan-3-yl)methanol?
The canonical SMILES for (1,2-dimethylidenedithiolan-3-yl)methanol is C=S1CCC(CO)S1=C.
What is the InChIKey of (1,2-dimethylidenedithiolan-3-yl)methanol?
The InChIKey is NLPXRDJPIQKFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12OS2/c1-8-4-3-6(5-7)9(8)2/h6-7H,1-5H2.
What are the key properties of (1,2-dimethylidenedithiolan-3-yl)methanol?
(1,2-dimethylidenedithiolan-3-yl)methanol has a molecular weight of 164.29 g/mol, XLogP of 1.07, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2-dimethylidenedithiolan-3-yl)methanol is sourced from PubChem (CID 54117869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).