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

C13H22O5S — CID 79425327

IUPAC2-(1,1-dioxothiolan-3-yl)-2-(3-methoxycyclohexyl)acetic acid
SMILESCOC1CCCC(C(C(=O)O)C2CCS(=O)(=O)C2)C1
InChIInChI=1S/C13H22O5S/c1-18-11-4-2-3-9(7-11)12(13(14)15)10-5-6-19(16,17)8-10/h9-12H,2-8H2,1H3,(H,14,15)
InChIKeyHQHSJYBGANPLIZ-UHFFFAOYSA-N
MW290.38 g/mol
LogP1.33
Rot. Bonds4

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

2-(1,1-dioxothiolan-3-yl)-2-(3-methoxycyclohexyl)acetic acid (PubChem CID 79425327) has the molecular formula C13H22O5S and a molecular weight of 290.38 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-2-(3-methoxycyclohexyl)acetic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-2-(3-methoxycyclohexyl)acetic acid
PubChem CID79425327
Molecular FormulaC13H22O5S
Molecular Weight290.38 g/mol
Exact Mass290.12
IUPAC Name2-(1,1-dioxothiolan-3-yl)-2-(3-methoxycyclohexyl)acetic acid
SMILESCOC1CCCC(C(C(=O)O)C2CCS(=O)(=O)C2)C1
InChIInChI=1S/C13H22O5S/c1-18-11-4-2-3-9(7-11)12(13(14)15)10-5-6-19(16,17)8-10/h9-12H,2-8H2,1H3,(H,14,15)
InChIKeyHQHSJYBGANPLIZ-UHFFFAOYSA-N
XLogP1.33
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-2-(3-methoxycyclohexyl)acetic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-2-(3-methoxycyclohexyl)acetic acid (CID 79425327) is 2-(1,1-dioxothiolan-3-yl)-2-(3-methoxycyclohexyl)acetic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-2-(3-methoxycyclohexyl)acetic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-2-(3-methoxycyclohexyl)acetic acid is COC1CCCC(C(C(=O)O)C2CCS(=O)(=O)C2)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-2-(3-methoxycyclohexyl)acetic acid?
The InChIKey is HQHSJYBGANPLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5S/c1-18-11-4-2-3-9(7-11)12(13(14)15)10-5-6-19(16,17)8-10/h9-12H,2-8H2,1H3,(H,14,15).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-2-(3-methoxycyclohexyl)acetic acid?
2-(1,1-dioxothiolan-3-yl)-2-(3-methoxycyclohexyl)acetic acid has a molecular weight of 290.38 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-2-(3-methoxycyclohexyl)acetic acid is sourced from PubChem (CID 79425327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).