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

C13H22O5S — CID 79418756

IUPAC2-(1,1-dioxothiolan-3-yl)-3-(1-hydroxycyclohexyl)propanoic acid
SMILESO=C(O)C(CC1(O)CCCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H22O5S/c14-12(15)11(10-4-7-19(17,18)9-10)8-13(16)5-2-1-3-6-13/h10-11,16H,1-9H2,(H,14,15)
InChIKeyXZLNAIBREHJITB-UHFFFAOYSA-N
MW290.38 g/mol
LogP1.21
Rot. Bonds4

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

2-(1,1-dioxothiolan-3-yl)-3-(1-hydroxycyclohexyl)propanoic acid (PubChem CID 79418756) has the molecular formula C13H22O5S and a molecular weight of 290.38 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-3-(1-hydroxycyclohexyl)propanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-3-(1-hydroxycyclohexyl)propanoic acid
PubChem CID79418756
Molecular FormulaC13H22O5S
Molecular Weight290.38 g/mol
Exact Mass290.12
IUPAC Name2-(1,1-dioxothiolan-3-yl)-3-(1-hydroxycyclohexyl)propanoic acid
SMILESO=C(O)C(CC1(O)CCCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H22O5S/c14-12(15)11(10-4-7-19(17,18)9-10)8-13(16)5-2-1-3-6-13/h10-11,16H,1-9H2,(H,14,15)
InChIKeyXZLNAIBREHJITB-UHFFFAOYSA-N
XLogP1.21
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

rac-(1R,3R,5S)-8,8-dioxo-8lambda6-thiabicyclo(3.2.1)octane-3-carboxylic acid
CID 125515469
1-(1,1-Dioxo-1lambda6-thiolan-3-yl)-4,4-difluorocyclohexane-1-carboxylic acid
CID 165844639
8-Methylsulfonyl-11-(1-hydroxycyclohexyl)undecanoic acid
CID 21317647
(S)-alpha-[(tert-butylsulphonyl)methyl]cyclohexanepropionic acid
CID 22879414
1-(1,1-Dioxothiolan-2-yl)cyclohexanecarboxylic acid
CID 58815063
3-(1,1-Dioxothiolan-2-yl)hexanoic acid
CID 90401446
2-Cyclohexyl-2-cyclohexylsulfonylacetic acid
CID 150925267
2-(1,1-Dioxothiolan-2-yl)hexadecanoic acid
CID 154486498
2-(1,1-Dioxothiolan-2-yl)octadecanoic acid
CID 154486500
11-(1,1-Dioxothian-4-yl)undecanoic acid
CID 164916268
3-Cyclohexyl-2-ethylsulfonylpropanoic acid
CID 169795324
8-(1,1-Dioxothian-4-yl)octanoic acid
CID 170976758

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-3-(1-hydroxycyclohexyl)propanoic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-3-(1-hydroxycyclohexyl)propanoic acid (CID 79418756) is 2-(1,1-dioxothiolan-3-yl)-3-(1-hydroxycyclohexyl)propanoic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-3-(1-hydroxycyclohexyl)propanoic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-3-(1-hydroxycyclohexyl)propanoic acid is O=C(O)C(CC1(O)CCCCC1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-3-(1-hydroxycyclohexyl)propanoic acid?
The InChIKey is XZLNAIBREHJITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5S/c14-12(15)11(10-4-7-19(17,18)9-10)8-13(16)5-2-1-3-6-13/h10-11,16H,1-9H2,(H,14,15).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-3-(1-hydroxycyclohexyl)propanoic acid?
2-(1,1-dioxothiolan-3-yl)-3-(1-hydroxycyclohexyl)propanoic acid has a molecular weight of 290.38 g/mol, XLogP of 1.21, 4 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)-3-(1-hydroxycyclohexyl)propanoic acid is sourced from PubChem (CID 79418756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).