6-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

C13H19NO5S — CID 81039281

IUPAC6-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)NCC1CCCS1(=O)=O
InChIInChI=1S/C13H19NO5S/c15-12(10-5-1-2-6-11(10)13(16)17)14-8-9-4-3-7-20(9,18)19/h1-2,9-11H,3-8H2,(H,14,15)(H,16,17)
InChIKeyINJIFMZROBEAEP-UHFFFAOYSA-N
MW301.36 g/mol
LogP0.35
Rot. Bonds4

About 6-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 81039281) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is 6-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID81039281
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Name6-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)NCC1CCCS1(=O)=O
InChIInChI=1S/C13H19NO5S/c15-12(10-5-1-2-6-11(10)13(16)17)14-8-9-4-3-7-20(9,18)19/h1-2,9-11H,3-8H2,(H,14,15)(H,16,17)
InChIKeyINJIFMZROBEAEP-UHFFFAOYSA-N
XLogP0.35
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-cyclohexyl-N-[(1,1-dioxothian-2-yl)methyl]cyclopropane-1-carboxamide
CID 127818138
(1S,6R)-6-[(1-methylpiperidin-3-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962327
N-[(1,1-dioxothiolan-2-yl)methyl]prop-2-enamide
CID 81039292
4-amino-N-[(1,1-dioxothiolan-2-yl)methyl]cyclohexane-1-carboxamide
CID 81038544
(1R,6S)-6-(ethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 40538429
(2S)-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]piperidine-2-carboxamide
CID 124592544
6-[(3-hydroxycyclopentyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 106120294
6-[(3-methylcyclopentyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 107411349
N-[(1,1-dioxothiolan-2-yl)methyl]-2-sulfanylacetamide
CID 81046326
7-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 81041647
4-(aminomethyl)-N-[(1,1-dioxothiolan-2-yl)methyl]cyclohexane-1-carboxamide
CID 81038381
1-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]piperidine-2-carboxylic acid
CID 81039875

Frequently Asked Questions

What is the IUPAC name of 6-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 81039281) is 6-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=CCC1C(=O)NCC1CCCS1(=O)=O.
What is the InChIKey of 6-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is INJIFMZROBEAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c15-12(10-5-1-2-6-11(10)13(16)17)14-8-9-4-3-7-20(9,18)19/h1-2,9-11H,3-8H2,(H,14,15)(H,16,17).
What are the key properties of 6-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 301.36 g/mol, XLogP of 0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 81039281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).