2-[(1-oxo-1,4-thiazinan-4-yl)methyl]-4-propylcyclohexan-1-one

C14H25NO2S — CID 55094878

IUPAC2-[(1-oxo-1,4-thiazinan-4-yl)methyl]-4-propylcyclohexan-1-one
SMILESCCCC1CCC(=O)C(CN2CCS(=O)CC2)C1
InChIInChI=1S/C14H25NO2S/c1-2-3-12-4-5-14(16)13(10-12)11-15-6-8-18(17)9-7-15/h12-13H,2-11H2,1H3
InChIKeyOLEGNUJMUMHOLD-UHFFFAOYSA-N
MW271.43 g/mol
LogP1.84
Rot. Bonds4

About 2-[(1-oxo-1,4-thiazinan-4-yl)methyl]-4-propylcyclohexan-1-one

2-[(1-oxo-1,4-thiazinan-4-yl)methyl]-4-propylcyclohexan-1-one (PubChem CID 55094878) has the molecular formula C14H25NO2S and a molecular weight of 271.43 g/mol. Its IUPAC name is 2-[(1-oxo-1,4-thiazinan-4-yl)methyl]-4-propylcyclohexan-1-one.

Molecular Properties

Compound Name2-[(1-oxo-1,4-thiazinan-4-yl)methyl]-4-propylcyclohexan-1-one
PubChem CID55094878
Molecular FormulaC14H25NO2S
Molecular Weight271.43 g/mol
Exact Mass271.16
IUPAC Name2-[(1-oxo-1,4-thiazinan-4-yl)methyl]-4-propylcyclohexan-1-one
SMILESCCCC1CCC(=O)C(CN2CCS(=O)CC2)C1
InChIInChI=1S/C14H25NO2S/c1-2-3-12-4-5-14(16)13(10-12)11-15-6-8-18(17)9-7-15/h12-13H,2-11H2,1H3
InChIKeyOLEGNUJMUMHOLD-UHFFFAOYSA-N
XLogP1.84
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-oxo-1,4-thiazinan-4-yl)methyl]-4-propylcyclohexan-1-one?
The IUPAC name of 2-[(1-oxo-1,4-thiazinan-4-yl)methyl]-4-propylcyclohexan-1-one (CID 55094878) is 2-[(1-oxo-1,4-thiazinan-4-yl)methyl]-4-propylcyclohexan-1-one.
What is the SMILES notation for 2-[(1-oxo-1,4-thiazinan-4-yl)methyl]-4-propylcyclohexan-1-one?
The canonical SMILES for 2-[(1-oxo-1,4-thiazinan-4-yl)methyl]-4-propylcyclohexan-1-one is CCCC1CCC(=O)C(CN2CCS(=O)CC2)C1.
What is the InChIKey of 2-[(1-oxo-1,4-thiazinan-4-yl)methyl]-4-propylcyclohexan-1-one?
The InChIKey is OLEGNUJMUMHOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2S/c1-2-3-12-4-5-14(16)13(10-12)11-15-6-8-18(17)9-7-15/h12-13H,2-11H2,1H3.
What are the key properties of 2-[(1-oxo-1,4-thiazinan-4-yl)methyl]-4-propylcyclohexan-1-one?
2-[(1-oxo-1,4-thiazinan-4-yl)methyl]-4-propylcyclohexan-1-one has a molecular weight of 271.43 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-oxo-1,4-thiazinan-4-yl)methyl]-4-propylcyclohexan-1-one is sourced from PubChem (CID 55094878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).