1-(3,5-dimethylphenyl)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-ol

C16H25NO3S — CID 102886666

IUPAC1-(3,5-dimethylphenyl)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-ol
SMILESCc1cc(C)cc(C(O)CCN2CCS(=O)(=O)CC2C)c1
InChIInChI=1S/C16H25NO3S/c1-12-8-13(2)10-15(9-12)16(18)4-5-17-6-7-21(19,20)11-14(17)3/h8-10,14,16,18H,4-7,11H2,1-3H3
InChIKeyPPWUJTROPVOBFB-UHFFFAOYSA-N
MW311.45 g/mol
LogP1.85
Rot. Bonds4

About 1-(3,5-dimethylphenyl)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-ol

1-(3,5-dimethylphenyl)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-ol (PubChem CID 102886666) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-ol.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-ol
PubChem CID102886666
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Name1-(3,5-dimethylphenyl)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-ol
SMILESCc1cc(C)cc(C(O)CCN2CCS(=O)(=O)CC2C)c1
InChIInChI=1S/C16H25NO3S/c1-12-8-13(2)10-15(9-12)16(18)4-5-17-6-7-21(19,20)11-14(17)3/h8-10,14,16,18H,4-7,11H2,1-3H3
InChIKeyPPWUJTROPVOBFB-UHFFFAOYSA-N
XLogP1.85
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(3,5-dimethylphenyl)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-ol?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-ol (CID 102886666) is 1-(3,5-dimethylphenyl)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-ol.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-ol?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-ol is Cc1cc(C)cc(C(O)CCN2CCS(=O)(=O)CC2C)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-ol?
The InChIKey is PPWUJTROPVOBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-12-8-13(2)10-15(9-12)16(18)4-5-17-6-7-21(19,20)11-14(17)3/h8-10,14,16,18H,4-7,11H2,1-3H3.
What are the key properties of 1-(3,5-dimethylphenyl)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-ol?
1-(3,5-dimethylphenyl)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-ol has a molecular weight of 311.45 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)propan-1-ol is sourced from PubChem (CID 102886666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).