2-(N-ethoxy-C-propylcarbonimidoyl)-5-(2-methylsulfanylpropyl)cyclohexane-1,3-dione

C16H27NO3S — CID 54286686

IUPAC2-(N-ethoxy-C-propylcarbonimidoyl)-5-(2-methylsulfanylpropyl)cyclohexane-1,3-dione
SMILESCCCC(=NOCC)C1C(=O)CC(CC(C)SC)CC1=O
InChIInChI=1S/C16H27NO3S/c1-5-7-13(17-20-6-2)16-14(18)9-12(10-15(16)19)8-11(3)21-4/h11-12,16H,5-10H2,1-4H3
InChIKeyRUPGJZINVKFXMU-UHFFFAOYSA-N
MW313.46 g/mol
LogP3.48
Rot. Bonds8

About 2-(N-ethoxy-C-propylcarbonimidoyl)-5-(2-methylsulfanylpropyl)cyclohexane-1,3-dione

2-(N-ethoxy-C-propylcarbonimidoyl)-5-(2-methylsulfanylpropyl)cyclohexane-1,3-dione (PubChem CID 54286686) has the molecular formula C16H27NO3S and a molecular weight of 313.46 g/mol. Its IUPAC name is 2-(N-ethoxy-C-propylcarbonimidoyl)-5-(2-methylsulfanylpropyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(N-ethoxy-C-propylcarbonimidoyl)-5-(2-methylsulfanylpropyl)cyclohexane-1,3-dione
PubChem CID54286686
Molecular FormulaC16H27NO3S
Molecular Weight313.46 g/mol
Exact Mass313.17
IUPAC Name2-(N-ethoxy-C-propylcarbonimidoyl)-5-(2-methylsulfanylpropyl)cyclohexane-1,3-dione
SMILESCCCC(=NOCC)C1C(=O)CC(CC(C)SC)CC1=O
InChIInChI=1S/C16H27NO3S/c1-5-7-13(17-20-6-2)16-14(18)9-12(10-15(16)19)8-11(3)21-4/h11-12,16H,5-10H2,1-4H3
InChIKeyRUPGJZINVKFXMU-UHFFFAOYSA-N
XLogP3.48
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.46
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(N-ethoxy-C-propylcarbonimidoyl)-5-(2-methylsulfanylpropyl)cyclohexane-1,3-dione?
The IUPAC name of 2-(N-ethoxy-C-propylcarbonimidoyl)-5-(2-methylsulfanylpropyl)cyclohexane-1,3-dione (CID 54286686) is 2-(N-ethoxy-C-propylcarbonimidoyl)-5-(2-methylsulfanylpropyl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-(N-ethoxy-C-propylcarbonimidoyl)-5-(2-methylsulfanylpropyl)cyclohexane-1,3-dione?
The canonical SMILES for 2-(N-ethoxy-C-propylcarbonimidoyl)-5-(2-methylsulfanylpropyl)cyclohexane-1,3-dione is CCCC(=NOCC)C1C(=O)CC(CC(C)SC)CC1=O.
What is the InChIKey of 2-(N-ethoxy-C-propylcarbonimidoyl)-5-(2-methylsulfanylpropyl)cyclohexane-1,3-dione?
The InChIKey is RUPGJZINVKFXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3S/c1-5-7-13(17-20-6-2)16-14(18)9-12(10-15(16)19)8-11(3)21-4/h11-12,16H,5-10H2,1-4H3.
What are the key properties of 2-(N-ethoxy-C-propylcarbonimidoyl)-5-(2-methylsulfanylpropyl)cyclohexane-1,3-dione?
2-(N-ethoxy-C-propylcarbonimidoyl)-5-(2-methylsulfanylpropyl)cyclohexane-1,3-dione has a molecular weight of 313.46 g/mol, XLogP of 3.48, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-ethoxy-C-propylcarbonimidoyl)-5-(2-methylsulfanylpropyl)cyclohexane-1,3-dione is sourced from PubChem (CID 54286686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).