[(6-acetyl-3,5-dimethylcyclohex-3-ene-1-carbonyl)amino] hydrogen sulfite

C11H17NO5S — CID 163439772

IUPAC[(6-acetyl-3,5-dimethylcyclohex-3-ene-1-carbonyl)amino] hydrogen sulfite
SMILESCC(=O)C1C(C)C=C(C)CC1C(=O)NOS(=O)O
InChIInChI=1S/C11H17NO5S/c1-6-4-7(2)10(8(3)13)9(5-6)11(14)12-17-18(15)16/h4,7,9-10H,5H2,1-3H3,(H,12,14)(H,15,16)
InChIKeyYEAIMAMIPRYMSP-UHFFFAOYSA-N
MW275.33 g/mol
LogP0.98
Rot. Bonds4

About [(6-acetyl-3,5-dimethylcyclohex-3-ene-1-carbonyl)amino] hydrogen sulfite

[(6-acetyl-3,5-dimethylcyclohex-3-ene-1-carbonyl)amino] hydrogen sulfite (PubChem CID 163439772) has the molecular formula C11H17NO5S and a molecular weight of 275.33 g/mol. Its IUPAC name is [(6-acetyl-3,5-dimethylcyclohex-3-ene-1-carbonyl)amino] hydrogen sulfite.

Molecular Properties

Compound Name[(6-acetyl-3,5-dimethylcyclohex-3-ene-1-carbonyl)amino] hydrogen sulfite
PubChem CID163439772
Molecular FormulaC11H17NO5S
Molecular Weight275.33 g/mol
Exact Mass275.08
IUPAC Name[(6-acetyl-3,5-dimethylcyclohex-3-ene-1-carbonyl)amino] hydrogen sulfite
SMILESCC(=O)C1C(C)C=C(C)CC1C(=O)NOS(=O)O
InChIInChI=1S/C11H17NO5S/c1-6-4-7(2)10(8(3)13)9(5-6)11(14)12-17-18(15)16/h4,7,9-10H,5H2,1-3H3,(H,12,14)(H,15,16)
InChIKeyYEAIMAMIPRYMSP-UHFFFAOYSA-N
XLogP0.98
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,3S)-3,5-dimethylcyclohex-4-ene-1,2-dicarboxylic acid
CID 7071592
6-methoxycarbonyl-2,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 2867460
(1S,2R,3R)-3,5-dimethylcyclohex-4-ene-1,2-dicarboxylate
CID 11871326
1,3-dimethyl-4,5-bis(prop-1-en-2-yl)cyclohexene
CID 58674044
(1R,2S,6R)-2,4-dimethyl-6-(pyridin-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 782180
(1S,2R,6S)-2,4-dimethyl-6-(pyridin-3-ylmethylcarbamoyl)cyclohex-3-ene-1-carboxylate
CID 7058231
1-(3,5,6-trimethylcyclohex-3-en-1-yl)propan-1-one
CID 174793746
(1R,2R,6R)-2,4-dimethyl-6-(4-methylpiperazine-1-carbonyl)cyclohex-3-ene-1-carboxylic acid
CID 11880056
(1R,5R,6R)-6-[2-(dimethylazaniumyl)ethoxycarbonyl]-3,5-dimethylcyclohex-3-ene-1-carboxylate
CID 11907506
(1S,2R)-4-methylcyclohex-4-ene-1,2-dicarboxylic acid
CID 787405
methyl (2,4,6-trimethylcyclohex-3-en-1-yl)methyl carbonate
CID 15278415
1-(3,5,6-trimethylcyclohex-3-en-1-yl)but-2-en-1-one
CID 71327435

Frequently Asked Questions

What is the IUPAC name of [(6-acetyl-3,5-dimethylcyclohex-3-ene-1-carbonyl)amino] hydrogen sulfite?
The IUPAC name of [(6-acetyl-3,5-dimethylcyclohex-3-ene-1-carbonyl)amino] hydrogen sulfite (CID 163439772) is [(6-acetyl-3,5-dimethylcyclohex-3-ene-1-carbonyl)amino] hydrogen sulfite.
What is the SMILES notation for [(6-acetyl-3,5-dimethylcyclohex-3-ene-1-carbonyl)amino] hydrogen sulfite?
The canonical SMILES for [(6-acetyl-3,5-dimethylcyclohex-3-ene-1-carbonyl)amino] hydrogen sulfite is CC(=O)C1C(C)C=C(C)CC1C(=O)NOS(=O)O.
What is the InChIKey of [(6-acetyl-3,5-dimethylcyclohex-3-ene-1-carbonyl)amino] hydrogen sulfite?
The InChIKey is YEAIMAMIPRYMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO5S/c1-6-4-7(2)10(8(3)13)9(5-6)11(14)12-17-18(15)16/h4,7,9-10H,5H2,1-3H3,(H,12,14)(H,15,16).
What are the key properties of [(6-acetyl-3,5-dimethylcyclohex-3-ene-1-carbonyl)amino] hydrogen sulfite?
[(6-acetyl-3,5-dimethylcyclohex-3-ene-1-carbonyl)amino] hydrogen sulfite has a molecular weight of 275.33 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6-acetyl-3,5-dimethylcyclohex-3-ene-1-carbonyl)amino] hydrogen sulfite is sourced from PubChem (CID 163439772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).