8-(N-ethoxy-C-propylcarbonimidoyl)-4-methyl-2-thiaspiro[4.5]decane-7,9-dione

C16H25NO3S — CID 71408685

IUPAC8-(N-ethoxy-C-propylcarbonimidoyl)-4-methyl-2-thiaspiro[4.5]decane-7,9-dione
SMILESCCCC(=NOCC)C1C(=O)CC2(CSCC2C)CC1=O
InChIInChI=1S/C16H25NO3S/c1-4-6-12(17-20-5-2)15-13(18)7-16(8-14(15)19)10-21-9-11(16)3/h11,15H,4-10H2,1-3H3
InChIKeyQVTZSLKLUMNUHO-UHFFFAOYSA-N
MW311.45 g/mol
LogP3.10
Rot. Bonds5

About 8-(N-ethoxy-C-propylcarbonimidoyl)-4-methyl-2-thiaspiro[4.5]decane-7,9-dione

8-(N-ethoxy-C-propylcarbonimidoyl)-4-methyl-2-thiaspiro[4.5]decane-7,9-dione (PubChem CID 71408685) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 8-(N-ethoxy-C-propylcarbonimidoyl)-4-methyl-2-thiaspiro[4.5]decane-7,9-dione.

Molecular Properties

Compound Name8-(N-ethoxy-C-propylcarbonimidoyl)-4-methyl-2-thiaspiro[4.5]decane-7,9-dione
PubChem CID71408685
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Name8-(N-ethoxy-C-propylcarbonimidoyl)-4-methyl-2-thiaspiro[4.5]decane-7,9-dione
SMILESCCCC(=NOCC)C1C(=O)CC2(CSCC2C)CC1=O
InChIInChI=1S/C16H25NO3S/c1-4-6-12(17-20-5-2)15-13(18)7-16(8-14(15)19)10-21-9-11(16)3/h11,15H,4-10H2,1-3H3
InChIKeyQVTZSLKLUMNUHO-UHFFFAOYSA-N
XLogP3.10
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 53.10
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 8-(N-ethoxy-C-propylcarbonimidoyl)-4-methyl-2-thiaspiro[4.5]decane-7,9-dione?
The IUPAC name of 8-(N-ethoxy-C-propylcarbonimidoyl)-4-methyl-2-thiaspiro[4.5]decane-7,9-dione (CID 71408685) is 8-(N-ethoxy-C-propylcarbonimidoyl)-4-methyl-2-thiaspiro[4.5]decane-7,9-dione.
What is the SMILES notation for 8-(N-ethoxy-C-propylcarbonimidoyl)-4-methyl-2-thiaspiro[4.5]decane-7,9-dione?
The canonical SMILES for 8-(N-ethoxy-C-propylcarbonimidoyl)-4-methyl-2-thiaspiro[4.5]decane-7,9-dione is CCCC(=NOCC)C1C(=O)CC2(CSCC2C)CC1=O.
What is the InChIKey of 8-(N-ethoxy-C-propylcarbonimidoyl)-4-methyl-2-thiaspiro[4.5]decane-7,9-dione?
The InChIKey is QVTZSLKLUMNUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-4-6-12(17-20-5-2)15-13(18)7-16(8-14(15)19)10-21-9-11(16)3/h11,15H,4-10H2,1-3H3.
What are the key properties of 8-(N-ethoxy-C-propylcarbonimidoyl)-4-methyl-2-thiaspiro[4.5]decane-7,9-dione?
8-(N-ethoxy-C-propylcarbonimidoyl)-4-methyl-2-thiaspiro[4.5]decane-7,9-dione has a molecular weight of 311.45 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(N-ethoxy-C-propylcarbonimidoyl)-4-methyl-2-thiaspiro[4.5]decane-7,9-dione is sourced from PubChem (CID 71408685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).