3-(4-tert-butylphenyl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one

C17H25NO3S — CID 110721422

IUPAC3-(4-tert-butylphenyl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
SMILESCC(C)(C)c1ccc(CCC(=O)N2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C17H25NO3S/c1-17(2,3)15-7-4-14(5-8-15)6-9-16(19)18-10-12-22(20,21)13-11-18/h4-5,7-8H,6,9-13H2,1-3H3
InChIKeyGSTYHFQRABHAMM-UHFFFAOYSA-N
MW323.46 g/mol
LogP2.17
Rot. Bonds3

About 3-(4-tert-butylphenyl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one

3-(4-tert-butylphenyl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one (PubChem CID 110721422) has the molecular formula C17H25NO3S and a molecular weight of 323.46 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
PubChem CID110721422
Molecular FormulaC17H25NO3S
Molecular Weight323.46 g/mol
Exact Mass323.16
IUPAC Name3-(4-tert-butylphenyl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
SMILESCC(C)(C)c1ccc(CCC(=O)N2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C17H25NO3S/c1-17(2,3)15-7-4-14(5-8-15)6-9-16(19)18-10-12-22(20,21)13-11-18/h4-5,7-8H,6,9-13H2,1-3H3
InChIKeyGSTYHFQRABHAMM-UHFFFAOYSA-N
XLogP2.17
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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3-(4-tert-butylphenyl)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one
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3-(3,4-dimethoxyphenyl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
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1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-3-phenylpropan-1-one
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3-(4-tert-butylphenyl)-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]propan-1-one
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N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3-(4-tert-butylphenyl)propanamide
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N-[1-[3-(4-tert-butylphenyl)propanoyl]piperidin-4-yl]methanesulfonamide
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3-(4-methylphenyl)-1-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]propan-1-one
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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one?
The IUPAC name of 3-(4-tert-butylphenyl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one (CID 110721422) is 3-(4-tert-butylphenyl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one.
What is the SMILES notation for 3-(4-tert-butylphenyl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one?
The canonical SMILES for 3-(4-tert-butylphenyl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one is CC(C)(C)c1ccc(CCC(=O)N2CCS(=O)(=O)CC2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one?
The InChIKey is GSTYHFQRABHAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3S/c1-17(2,3)15-7-4-14(5-8-15)6-9-16(19)18-10-12-22(20,21)13-11-18/h4-5,7-8H,6,9-13H2,1-3H3.
What are the key properties of 3-(4-tert-butylphenyl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one?
3-(4-tert-butylphenyl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one has a molecular weight of 323.46 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one is sourced from PubChem (CID 110721422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).