2-(1,1-dioxothiolan-3-yl)-2-(2-hydroxycyclohexyl)acetic acid

C12H20O5S — CID 79418677

IUPAC2-(1,1-dioxothiolan-3-yl)-2-(2-hydroxycyclohexyl)acetic acid
SMILESO=C(O)C(C1CCS(=O)(=O)C1)C1CCCCC1O
InChIInChI=1S/C12H20O5S/c13-10-4-2-1-3-9(10)11(12(14)15)8-5-6-18(16,17)7-8/h8-11,13H,1-7H2,(H,14,15)
InChIKeyQNZVIOHBALSZMF-UHFFFAOYSA-N
MW276.35 g/mol
LogP0.67
Rot. Bonds3

About 2-(1,1-dioxothiolan-3-yl)-2-(2-hydroxycyclohexyl)acetic acid

2-(1,1-dioxothiolan-3-yl)-2-(2-hydroxycyclohexyl)acetic acid (PubChem CID 79418677) has the molecular formula C12H20O5S and a molecular weight of 276.35 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-2-(2-hydroxycyclohexyl)acetic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-2-(2-hydroxycyclohexyl)acetic acid
PubChem CID79418677
Molecular FormulaC12H20O5S
Molecular Weight276.35 g/mol
Exact Mass276.10
IUPAC Name2-(1,1-dioxothiolan-3-yl)-2-(2-hydroxycyclohexyl)acetic acid
SMILESO=C(O)C(C1CCS(=O)(=O)C1)C1CCCCC1O
InChIInChI=1S/C12H20O5S/c13-10-4-2-1-3-9(10)11(12(14)15)8-5-6-18(16,17)7-8/h8-11,13H,1-7H2,(H,14,15)
InChIKeyQNZVIOHBALSZMF-UHFFFAOYSA-N
XLogP0.67
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-2-(2-hydroxycyclohexyl)acetic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-2-(2-hydroxycyclohexyl)acetic acid (CID 79418677) is 2-(1,1-dioxothiolan-3-yl)-2-(2-hydroxycyclohexyl)acetic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-2-(2-hydroxycyclohexyl)acetic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-2-(2-hydroxycyclohexyl)acetic acid is O=C(O)C(C1CCS(=O)(=O)C1)C1CCCCC1O.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-2-(2-hydroxycyclohexyl)acetic acid?
The InChIKey is QNZVIOHBALSZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5S/c13-10-4-2-1-3-9(10)11(12(14)15)8-5-6-18(16,17)7-8/h8-11,13H,1-7H2,(H,14,15).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-2-(2-hydroxycyclohexyl)acetic acid?
2-(1,1-dioxothiolan-3-yl)-2-(2-hydroxycyclohexyl)acetic acid has a molecular weight of 276.35 g/mol, XLogP of 0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-2-(2-hydroxycyclohexyl)acetic acid is sourced from PubChem (CID 79418677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).