1-(2-methyl-1,3-dioxo-1,3-dithiolan-2-yl)ethanol

C6H12O3S2 — CID 130128420

IUPAC1-(2-methyl-1,3-dioxo-1,3-dithiolan-2-yl)ethanol
SMILESCC(O)C1(C)S(=O)CCS1=O
InChIInChI=1S/C6H12O3S2/c1-5(7)6(2)10(8)3-4-11(6)9/h5,7H,3-4H2,1-2H3
InChIKeyIKASWKRSVIKTQG-UHFFFAOYSA-N
MW196.29 g/mol
LogP-0.41
Rot. Bonds1

About 1-(2-methyl-1,3-dioxo-1,3-dithiolan-2-yl)ethanol

1-(2-methyl-1,3-dioxo-1,3-dithiolan-2-yl)ethanol (PubChem CID 130128420) has the molecular formula C6H12O3S2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 1-(2-methyl-1,3-dioxo-1,3-dithiolan-2-yl)ethanol.

Molecular Properties

Compound Name1-(2-methyl-1,3-dioxo-1,3-dithiolan-2-yl)ethanol
PubChem CID130128420
Molecular FormulaC6H12O3S2
Molecular Weight196.29 g/mol
Exact Mass196.02
IUPAC Name1-(2-methyl-1,3-dioxo-1,3-dithiolan-2-yl)ethanol
SMILESCC(O)C1(C)S(=O)CCS1=O
InChIInChI=1S/C6H12O3S2/c1-5(7)6(2)10(8)3-4-11(6)9/h5,7H,3-4H2,1-2H3
InChIKeyIKASWKRSVIKTQG-UHFFFAOYSA-N
XLogP-0.41
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1,3-dioxo-1,3-dithiolan-2-yl)ethanol?
The IUPAC name of 1-(2-methyl-1,3-dioxo-1,3-dithiolan-2-yl)ethanol (CID 130128420) is 1-(2-methyl-1,3-dioxo-1,3-dithiolan-2-yl)ethanol.
What is the SMILES notation for 1-(2-methyl-1,3-dioxo-1,3-dithiolan-2-yl)ethanol?
The canonical SMILES for 1-(2-methyl-1,3-dioxo-1,3-dithiolan-2-yl)ethanol is CC(O)C1(C)S(=O)CCS1=O.
What is the InChIKey of 1-(2-methyl-1,3-dioxo-1,3-dithiolan-2-yl)ethanol?
The InChIKey is IKASWKRSVIKTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3S2/c1-5(7)6(2)10(8)3-4-11(6)9/h5,7H,3-4H2,1-2H3.
What are the key properties of 1-(2-methyl-1,3-dioxo-1,3-dithiolan-2-yl)ethanol?
1-(2-methyl-1,3-dioxo-1,3-dithiolan-2-yl)ethanol has a molecular weight of 196.29 g/mol, XLogP of -0.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1,3-dioxo-1,3-dithiolan-2-yl)ethanol is sourced from PubChem (CID 130128420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).