2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]acetic acid

C13H17NO4S — CID 105345699

IUPAC2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CN2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C13H17NO4S/c15-13(16)9-11-1-3-12(4-2-11)10-14-5-7-19(17,18)8-6-14/h1-4H,5-10H2,(H,15,16)
InChIKeyRCQVFTLRBDVTKC-UHFFFAOYSA-N
MW283.35 g/mol
LogP0.54
Rot. Bonds4

About 2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]acetic acid

2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]acetic acid (PubChem CID 105345699) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]acetic acid
PubChem CID105345699
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(CN2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C13H17NO4S/c15-13(16)9-11-1-3-12(4-2-11)10-14-5-7-19(17,18)8-6-14/h1-4H,5-10H2,(H,15,16)
InChIKeyRCQVFTLRBDVTKC-UHFFFAOYSA-N
XLogP0.54
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]propanoic acid
CID 105345698
3-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]prop-2-enoic acid
CID 76909190
2-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]acetic acid
CID 105345632
2-[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-4-propan-2-yloxyphenyl]acetic acid
CID 68843013
5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]furan-2-carboxylic acid
CID 43581655
4-[(4-pyrrolidin-1-ylphenyl)methyl]-1,4-thiazinane 1,1-dioxide
CID 168512730
4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]pyridine-2-carboxylic acid
CID 63883208
N-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 140895054
1-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone
CID 123895494
bis(4-benzyl-1,4-thiazinane 1,1-dioxide);ethanol;hexane;methane;propane
CID 158163662
2-[4-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]phenyl]acetic acid
CID 105345835
acetic acid;2-[4-(1,4-diazepan-1-ylmethyl)phenyl]acetic acid
CID 154911280

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]acetic acid (CID 105345699) is 2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]acetic acid is O=C(O)Cc1ccc(CN2CCS(=O)(=O)CC2)cc1.
What is the InChIKey of 2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]acetic acid?
The InChIKey is RCQVFTLRBDVTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c15-13(16)9-11-1-3-12(4-2-11)10-14-5-7-19(17,18)8-6-14/h1-4H,5-10H2,(H,15,16).
What are the key properties of 2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]acetic acid?
2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]acetic acid has a molecular weight of 283.35 g/mol, XLogP of 0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]acetic acid is sourced from PubChem (CID 105345699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).