2-[(3S)-1,1-dioxothiolan-3-yl]oxyethanol

C6H12O4S — CID 7059094

IUPAC2-[(3S)-1,1-dioxothiolan-3-yl]oxyethanol
SMILESO=S1(=O)CC[C@H](OCCO)C1
InChIInChI=1S/C6H12O4S/c7-2-3-10-6-1-4-11(8,9)5-6/h6-7H,1-5H2/t6-/m0/s1
InChIKeyCMIJZFZLNQNCDF-LURJTMIESA-N
MW180.22 g/mol
LogP-0.82
Rot. Bonds3

About 2-[(3S)-1,1-dioxothiolan-3-yl]oxyethanol

2-[(3S)-1,1-dioxothiolan-3-yl]oxyethanol (PubChem CID 7059094) has the molecular formula C6H12O4S and a molecular weight of 180.22 g/mol. Its IUPAC name is 2-[(3S)-1,1-dioxothiolan-3-yl]oxyethanol.

Molecular Properties

Compound Name2-[(3S)-1,1-dioxothiolan-3-yl]oxyethanol
PubChem CID7059094
Molecular FormulaC6H12O4S
Molecular Weight180.22 g/mol
Exact Mass180.05
IUPAC Name2-[(3S)-1,1-dioxothiolan-3-yl]oxyethanol
SMILESO=S1(=O)CC[C@H](OCCO)C1
InChIInChI=1S/C6H12O4S/c7-2-3-10-6-1-4-11(8,9)5-6/h6-7H,1-5H2/t6-/m0/s1
InChIKeyCMIJZFZLNQNCDF-LURJTMIESA-N
XLogP-0.82
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.22
LogP ≤ 5-0.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1,1-dioxothiolan-3-yl]oxyethanol?
The IUPAC name of 2-[(3S)-1,1-dioxothiolan-3-yl]oxyethanol (CID 7059094) is 2-[(3S)-1,1-dioxothiolan-3-yl]oxyethanol.
What is the SMILES notation for 2-[(3S)-1,1-dioxothiolan-3-yl]oxyethanol?
The canonical SMILES for 2-[(3S)-1,1-dioxothiolan-3-yl]oxyethanol is O=S1(=O)CC[C@H](OCCO)C1.
What is the InChIKey of 2-[(3S)-1,1-dioxothiolan-3-yl]oxyethanol?
The InChIKey is CMIJZFZLNQNCDF-LURJTMIESA-N. The full InChI is InChI=1S/C6H12O4S/c7-2-3-10-6-1-4-11(8,9)5-6/h6-7H,1-5H2/t6-/m0/s1.
What are the key properties of 2-[(3S)-1,1-dioxothiolan-3-yl]oxyethanol?
2-[(3S)-1,1-dioxothiolan-3-yl]oxyethanol has a molecular weight of 180.22 g/mol, XLogP of -0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1,1-dioxothiolan-3-yl]oxyethanol is sourced from PubChem (CID 7059094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).