2-(4-propan-2-yloxyphenyl)-1,3-thiazinane-4-carboxylic acid

C14H19NO3S — CID 54932533

IUPAC2-(4-propan-2-yloxyphenyl)-1,3-thiazinane-4-carboxylic acid
SMILESCC(C)Oc1ccc(C2NC(C(=O)O)CCS2)cc1
InChIInChI=1S/C14H19NO3S/c1-9(2)18-11-5-3-10(4-6-11)13-15-12(14(16)17)7-8-19-13/h3-6,9,12-13,15H,7-8H2,1-2H3,(H,16,17)
InChIKeyWBVBLKNOGWFODF-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.65
Rot. Bonds4

About 2-(4-propan-2-yloxyphenyl)-1,3-thiazinane-4-carboxylic acid

2-(4-propan-2-yloxyphenyl)-1,3-thiazinane-4-carboxylic acid (PubChem CID 54932533) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-(4-propan-2-yloxyphenyl)-1,3-thiazinane-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-propan-2-yloxyphenyl)-1,3-thiazinane-4-carboxylic acid
PubChem CID54932533
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name2-(4-propan-2-yloxyphenyl)-1,3-thiazinane-4-carboxylic acid
SMILESCC(C)Oc1ccc(C2NC(C(=O)O)CCS2)cc1
InChIInChI=1S/C14H19NO3S/c1-9(2)18-11-5-3-10(4-6-11)13-15-12(14(16)17)7-8-19-13/h3-6,9,12-13,15H,7-8H2,1-2H3,(H,16,17)
InChIKeyWBVBLKNOGWFODF-UHFFFAOYSA-N
XLogP2.65
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-propan-2-yloxyphenyl)pyrrolidine-2-carboxylic acid
CID 112693390
2-(4-ethylphenyl)-1,3-thiazinane-4-carboxylic acid
CID 54933770
(2S,4S)-2-(4-methoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 728198
(2R,4S)-2-[4-[(2R,4S)-4-carboxy-1,3-thiazolidin-2-yl]phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 694997
2-(4-propan-2-yloxyphenyl)cyclopropane-1-carboxylic acid
CID 21190507
2-(2-ethylphenyl)-1,3-thiazinane-4-carboxylic acid
CID 55067394
(4R)-2-[4-(difluoromethyl)phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 115524578
2-(1-phenylpyrazol-4-yl)-1,3-thiazinane-4-carboxylic acid
CID 60920769
(4S)-2-(2-propan-2-yloxyphenyl)-1,3-thiazolidine-4-carboxylic acid
CID 43831490
methyl 5-(4-propan-2-yloxyphenyl)thiomorpholine-3-carboxylate
CID 65171527
propan-2-yl 2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylate
CID 5170925
2-pyrimidin-4-yl-1,3-thiazinane-4-carboxylic acid
CID 63985848

Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-yloxyphenyl)-1,3-thiazinane-4-carboxylic acid?
The IUPAC name of 2-(4-propan-2-yloxyphenyl)-1,3-thiazinane-4-carboxylic acid (CID 54932533) is 2-(4-propan-2-yloxyphenyl)-1,3-thiazinane-4-carboxylic acid.
What is the SMILES notation for 2-(4-propan-2-yloxyphenyl)-1,3-thiazinane-4-carboxylic acid?
The canonical SMILES for 2-(4-propan-2-yloxyphenyl)-1,3-thiazinane-4-carboxylic acid is CC(C)Oc1ccc(C2NC(C(=O)O)CCS2)cc1.
What is the InChIKey of 2-(4-propan-2-yloxyphenyl)-1,3-thiazinane-4-carboxylic acid?
The InChIKey is WBVBLKNOGWFODF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-9(2)18-11-5-3-10(4-6-11)13-15-12(14(16)17)7-8-19-13/h3-6,9,12-13,15H,7-8H2,1-2H3,(H,16,17).
What are the key properties of 2-(4-propan-2-yloxyphenyl)-1,3-thiazinane-4-carboxylic acid?
2-(4-propan-2-yloxyphenyl)-1,3-thiazinane-4-carboxylic acid has a molecular weight of 281.38 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-yloxyphenyl)-1,3-thiazinane-4-carboxylic acid is sourced from PubChem (CID 54932533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).