1-(1,1-dioxothian-4-yl)cyclobutane-1-carboxylic acid

C10H16O4S — CID 82619742

IUPAC1-(1,1-dioxothian-4-yl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(C2CCS(=O)(=O)CC2)CCC1
InChIInChI=1S/C10H16O4S/c11-9(12)10(4-1-5-10)8-2-6-15(13,14)7-3-8/h8H,1-7H2,(H,11,12)
InChIKeyAHNMNBKMBYUPGW-UHFFFAOYSA-N
MW232.30 g/mol
LogP1.07
Rot. Bonds2

About 1-(1,1-dioxothian-4-yl)cyclobutane-1-carboxylic acid

1-(1,1-dioxothian-4-yl)cyclobutane-1-carboxylic acid (PubChem CID 82619742) has the molecular formula C10H16O4S and a molecular weight of 232.30 g/mol. Its IUPAC name is 1-(1,1-dioxothian-4-yl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(1,1-dioxothian-4-yl)cyclobutane-1-carboxylic acid
PubChem CID82619742
Molecular FormulaC10H16O4S
Molecular Weight232.30 g/mol
Exact Mass232.08
IUPAC Name1-(1,1-dioxothian-4-yl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(C2CCS(=O)(=O)CC2)CCC1
InChIInChI=1S/C10H16O4S/c11-9(12)10(4-1-5-10)8-2-6-15(13,14)7-3-8/h8H,1-7H2,(H,11,12)
InChIKeyAHNMNBKMBYUPGW-UHFFFAOYSA-N
XLogP1.07
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,1-dioxothiolan-3-yl)cyclooctane-1-carboxylic acid
CID 80610840
1-(1,1-dioxothiolan-3-yl)-4-methylcyclohexane-1-carboxylic acid
CID 65394495
1-(1,1-dioxothiolan-3-yl)-3-ethylcyclohexane-1-carboxylic acid
CID 65402705
1-(4-ethylcyclohexyl)cycloheptane-1-carboxylic acid
CID 79428746
1-cyclopropyl-4-hydroxycyclohexane-1-carboxylic acid
CID 127019039
1-[4,4-bis(prop-2-enyl)cyclohexyl]cyclohexane-1-carboxylic acid
CID 70579578
1-(3,5-dimethylcyclohexyl)cyclooctane-1-carboxylic acid
CID 80611832
1-(6-oxaspiro[4.5]decan-9-yl)cyclooctane-1-carboxylic acid
CID 80610980
(4aR,8aS)-6-oxo-1,2,3,4,5,7,8,8a-octahydronaphthalene-4a-carboxylic acid
CID 12571488
1-(3-methoxycyclohexyl)cyclobutane-1-carboxylic acid
CID 79425629
spiro[3,4,5,6,7,7a-hexahydro-1H-indene-2,4'-piperidine]-3a-carboxylic acid
CID 141032802
1-(3-ethylcyclohexyl)cyclopentane-1-carboxylic acid
CID 79425993

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxothian-4-yl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(1,1-dioxothian-4-yl)cyclobutane-1-carboxylic acid (CID 82619742) is 1-(1,1-dioxothian-4-yl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(1,1-dioxothian-4-yl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(1,1-dioxothian-4-yl)cyclobutane-1-carboxylic acid is O=C(O)C1(C2CCS(=O)(=O)CC2)CCC1.
What is the InChIKey of 1-(1,1-dioxothian-4-yl)cyclobutane-1-carboxylic acid?
The InChIKey is AHNMNBKMBYUPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4S/c11-9(12)10(4-1-5-10)8-2-6-15(13,14)7-3-8/h8H,1-7H2,(H,11,12).
What are the key properties of 1-(1,1-dioxothian-4-yl)cyclobutane-1-carboxylic acid?
1-(1,1-dioxothian-4-yl)cyclobutane-1-carboxylic acid has a molecular weight of 232.30 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothian-4-yl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 82619742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).