3-[(1,1-dioxothiolan-3-yl)amino]-5,5-dimethylcyclohex-2-en-1-one

C12H19NO3S — CID 2999773

IUPAC3-[(1,1-dioxothiolan-3-yl)amino]-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(NC2CCS(=O)(=O)C2)C1
InChIInChI=1S/C12H19NO3S/c1-12(2)6-10(5-11(14)7-12)13-9-3-4-17(15,16)8-9/h5,9,13H,3-4,6-8H2,1-2H3
InChIKeyNLIJRJHDIKDEKB-UHFFFAOYSA-N
MW257.35 g/mol
LogP1.04
Rot. Bonds2

About 3-[(1,1-dioxothiolan-3-yl)amino]-5,5-dimethylcyclohex-2-en-1-one

3-[(1,1-dioxothiolan-3-yl)amino]-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 2999773) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 3-[(1,1-dioxothiolan-3-yl)amino]-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[(1,1-dioxothiolan-3-yl)amino]-5,5-dimethylcyclohex-2-en-1-one
PubChem CID2999773
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name3-[(1,1-dioxothiolan-3-yl)amino]-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(NC2CCS(=O)(=O)C2)C1
InChIInChI=1S/C12H19NO3S/c1-12(2)6-10(5-11(14)7-12)13-9-3-4-17(15,16)8-9/h5,9,13H,3-4,6-8H2,1-2H3
InChIKeyNLIJRJHDIKDEKB-UHFFFAOYSA-N
XLogP1.04
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1,1-dioxothiolan-3-yl)amino]-2,7-dimethyl-7,8-dihydro-5H-pteridin-6-one
CID 91961803
N-(4-methylsulfonylphenyl)-1,1-dioxothiolan-3-amine
CID 24693954
N-(2,2-dimethylcyclobutyl)-1,1-dioxothiolan-3-amine
CID 130532869
5-[(1,1-dioxothiolan-3-yl)amino]isoindole-1,3-dione
CID 43197052
1,1-dioxo-N-(2,4,5-trifluorophenyl)thiolan-3-amine
CID 55118632
1,1-dioxo-N-(2,4,6-trichlorophenyl)thiolan-3-amine
CID 43126505
N-(3-bromo-5-methylphenyl)-1,1-dioxothiolan-3-amine
CID 104939316
6-[(1,1-dioxothiolan-3-yl)amino]-N,N-dimethylpyridine-3-carboxamide
CID 78956287
N-(1,1-dioxothiolan-3-yl)-5-methoxypyridin-2-amine
CID 106503952
3-[[6-amino-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]amino]-5,5-dimethylcyclohex-2-en-1-one
CID 170908436
N-(1,1-dioxothiolan-3-yl)-5-methyl-1,3-thiazol-2-amine
CID 16780957
5-N-(1,1-dioxothiolan-3-yl)-3-N-methylpyridine-3,5-diamine
CID 104532676

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothiolan-3-yl)amino]-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-[(1,1-dioxothiolan-3-yl)amino]-5,5-dimethylcyclohex-2-en-1-one (CID 2999773) is 3-[(1,1-dioxothiolan-3-yl)amino]-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-[(1,1-dioxothiolan-3-yl)amino]-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-[(1,1-dioxothiolan-3-yl)amino]-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C=C(NC2CCS(=O)(=O)C2)C1.
What is the InChIKey of 3-[(1,1-dioxothiolan-3-yl)amino]-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is NLIJRJHDIKDEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-12(2)6-10(5-11(14)7-12)13-9-3-4-17(15,16)8-9/h5,9,13H,3-4,6-8H2,1-2H3.
What are the key properties of 3-[(1,1-dioxothiolan-3-yl)amino]-5,5-dimethylcyclohex-2-en-1-one?
3-[(1,1-dioxothiolan-3-yl)amino]-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 257.35 g/mol, XLogP of 1.04, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothiolan-3-yl)amino]-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 2999773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).