(1S,6R)-6-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C12H17NO5S — CID 51681253

IUPAC(1S,6R)-6-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1C(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C12H17NO5S/c14-11(13-8-5-6-19(17,18)7-8)9-3-1-2-4-10(9)12(15)16/h1-2,8-10H,3-7H2,(H,13,14)(H,15,16)/t8-,9+,10-/m0/s1
InChIKeySISPNTRQQLNRHH-AEJSXWLSSA-N
MW287.34 g/mol
LogP-0.04
Rot. Bonds3

About (1S,6R)-6-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 51681253) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is (1S,6R)-6-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID51681253
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Name(1S,6R)-6-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1C(=O)N[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C12H17NO5S/c14-11(13-8-5-6-19(17,18)7-8)9-3-1-2-4-10(9)12(15)16/h1-2,8-10H,3-7H2,(H,13,14)(H,15,16)/t8-,9+,10-/m0/s1
InChIKeySISPNTRQQLNRHH-AEJSXWLSSA-N
XLogP-0.04
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 51681253) is (1S,6R)-6-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is O=C(O)[C@H]1CC=CC[C@H]1C(=O)N[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (1S,6R)-6-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is SISPNTRQQLNRHH-AEJSXWLSSA-N. The full InChI is InChI=1S/C12H17NO5S/c14-11(13-8-5-6-19(17,18)7-8)9-3-1-2-4-10(9)12(15)16/h1-2,8-10H,3-7H2,(H,13,14)(H,15,16)/t8-,9+,10-/m0/s1.
What are the key properties of (1S,6R)-6-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 287.34 g/mol, XLogP of -0.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[[(3S)-1,1-dioxothiolan-3-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 51681253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).