(1R,6R)-6-methyl-N-[(2S,3S)-2-methyl-1,1-dioxothiolan-3-yl]cyclohex-3-ene-1-carboxamide

C13H21NO3S — CID 128534373

IUPAC(1R,6R)-6-methyl-N-[(2S,3S)-2-methyl-1,1-dioxothiolan-3-yl]cyclohex-3-ene-1-carboxamide
SMILESC[C@@H]1CC=CC[C@H]1C(=O)N[C@H]1CCS(=O)(=O)[C@H]1C
InChIInChI=1S/C13H21NO3S/c1-9-5-3-4-6-11(9)13(15)14-12-7-8-18(16,17)10(12)2/h3-4,9-12H,5-8H2,1-2H3,(H,14,15)/t9-,10+,11-,12+/m1/s1
InChIKeyMYCRDBPUKBHOSF-KXNHARMFSA-N
MW271.38 g/mol
LogP1.28
Rot. Bonds2

About (1R,6R)-6-methyl-N-[(2S,3S)-2-methyl-1,1-dioxothiolan-3-yl]cyclohex-3-ene-1-carboxamide

(1R,6R)-6-methyl-N-[(2S,3S)-2-methyl-1,1-dioxothiolan-3-yl]cyclohex-3-ene-1-carboxamide (PubChem CID 128534373) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is (1R,6R)-6-methyl-N-[(2S,3S)-2-methyl-1,1-dioxothiolan-3-yl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name(1R,6R)-6-methyl-N-[(2S,3S)-2-methyl-1,1-dioxothiolan-3-yl]cyclohex-3-ene-1-carboxamide
PubChem CID128534373
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name(1R,6R)-6-methyl-N-[(2S,3S)-2-methyl-1,1-dioxothiolan-3-yl]cyclohex-3-ene-1-carboxamide
SMILESC[C@@H]1CC=CC[C@H]1C(=O)N[C@H]1CCS(=O)(=O)[C@H]1C
InChIInChI=1S/C13H21NO3S/c1-9-5-3-4-6-11(9)13(15)14-12-7-8-18(16,17)10(12)2/h3-4,9-12H,5-8H2,1-2H3,(H,14,15)/t9-,10+,11-,12+/m1/s1
InChIKeyMYCRDBPUKBHOSF-KXNHARMFSA-N
XLogP1.28
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (1R,6R)-6-methyl-N-[(2S,3S)-2-methyl-1,1-dioxothiolan-3-yl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of (1R,6R)-6-methyl-N-[(2S,3S)-2-methyl-1,1-dioxothiolan-3-yl]cyclohex-3-ene-1-carboxamide (CID 128534373) is (1R,6R)-6-methyl-N-[(2S,3S)-2-methyl-1,1-dioxothiolan-3-yl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for (1R,6R)-6-methyl-N-[(2S,3S)-2-methyl-1,1-dioxothiolan-3-yl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for (1R,6R)-6-methyl-N-[(2S,3S)-2-methyl-1,1-dioxothiolan-3-yl]cyclohex-3-ene-1-carboxamide is C[C@@H]1CC=CC[C@H]1C(=O)N[C@H]1CCS(=O)(=O)[C@H]1C.
What is the InChIKey of (1R,6R)-6-methyl-N-[(2S,3S)-2-methyl-1,1-dioxothiolan-3-yl]cyclohex-3-ene-1-carboxamide?
The InChIKey is MYCRDBPUKBHOSF-KXNHARMFSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-9-5-3-4-6-11(9)13(15)14-12-7-8-18(16,17)10(12)2/h3-4,9-12H,5-8H2,1-2H3,(H,14,15)/t9-,10+,11-,12+/m1/s1.
What are the key properties of (1R,6R)-6-methyl-N-[(2S,3S)-2-methyl-1,1-dioxothiolan-3-yl]cyclohex-3-ene-1-carboxamide?
(1R,6R)-6-methyl-N-[(2S,3S)-2-methyl-1,1-dioxothiolan-3-yl]cyclohex-3-ene-1-carboxamide has a molecular weight of 271.38 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-6-methyl-N-[(2S,3S)-2-methyl-1,1-dioxothiolan-3-yl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 128534373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).