(4-methoxyphenyl)methyl 2-(1,1-dioxo-1,4-thiazinan-3-yl)acetate

C14H19NO5S — CID 80515049

IUPAC(4-methoxyphenyl)methyl 2-(1,1-dioxo-1,4-thiazinan-3-yl)acetate
SMILESCOc1ccc(COC(=O)CC2CS(=O)(=O)CCN2)cc1
InChIInChI=1S/C14H19NO5S/c1-19-13-4-2-11(3-5-13)9-20-14(16)8-12-10-21(17,18)7-6-15-12/h2-5,12,15H,6-10H2,1H3
InChIKeyIKZYTPDZCZSPNK-UHFFFAOYSA-N
MW313.38 g/mol
LogP0.52
Rot. Bonds5

About (4-methoxyphenyl)methyl 2-(1,1-dioxo-1,4-thiazinan-3-yl)acetate

(4-methoxyphenyl)methyl 2-(1,1-dioxo-1,4-thiazinan-3-yl)acetate (PubChem CID 80515049) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 2-(1,1-dioxo-1,4-thiazinan-3-yl)acetate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 2-(1,1-dioxo-1,4-thiazinan-3-yl)acetate
PubChem CID80515049
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name(4-methoxyphenyl)methyl 2-(1,1-dioxo-1,4-thiazinan-3-yl)acetate
SMILESCOc1ccc(COC(=O)CC2CS(=O)(=O)CCN2)cc1
InChIInChI=1S/C14H19NO5S/c1-19-13-4-2-11(3-5-13)9-20-14(16)8-12-10-21(17,18)7-6-15-12/h2-5,12,15H,6-10H2,1H3
InChIKeyIKZYTPDZCZSPNK-UHFFFAOYSA-N
XLogP0.52
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Diethyl 3,5-bis(4-methoxyphenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate
CID 127040757
Dipropyl 3,5-bis(4-methoxyphenyl)-1,1-dioxo-1,4-thiazinane-2,6-dicarboxylate
CID 368561
Ethyl cis-3-(2-methoxyphenyl)-1-4-thiazine-2-carboxylate 1,1-dioxide
CID 139066054
1-(1,1-Dioxo-1,4-thiazinan-3-yl)-3-(3-fluoro-4-methoxyphenyl)propan-2-one
CID 116595369
2-[(4-Methoxyphenyl)methoxycarbonylamino]-4-methylsulfinylbutanoic acid
CID 329291
ethyl (2R)-2-(ethenylsulfonylamino)-3-[(4-methoxyphenyl)methylsulfanyl]propanoate
CID 15388714
2-Octylsulfonyl-3-[4-(2-piperidin-2-ylethoxy)phenyl]propanoic acid
CID 18416704
2-Octylsulfonyl-3-[2-(2-piperidin-2-ylethoxy)phenyl]propanoic acid
CID 18431241
Ethyl 2-octylsulfonyl-3-[4-(2-piperidin-2-ylethoxy)phenyl]propanoate
CID 54257605
(4-Methoxyphenyl)methyl 1,1-dioxo-1,4-thiazinane-4-carboxylate
CID 58283449
propan-2-yl (3S)-3-amino-4-[(4-methoxyphenyl)methylsulfanyl]butanoate
CID 58333942
propan-2-yl (3S)-4-[(4-methoxyphenyl)methylsulfanyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 58334337

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 2-(1,1-dioxo-1,4-thiazinan-3-yl)acetate?
The IUPAC name of (4-methoxyphenyl)methyl 2-(1,1-dioxo-1,4-thiazinan-3-yl)acetate (CID 80515049) is (4-methoxyphenyl)methyl 2-(1,1-dioxo-1,4-thiazinan-3-yl)acetate.
What is the SMILES notation for (4-methoxyphenyl)methyl 2-(1,1-dioxo-1,4-thiazinan-3-yl)acetate?
The canonical SMILES for (4-methoxyphenyl)methyl 2-(1,1-dioxo-1,4-thiazinan-3-yl)acetate is COc1ccc(COC(=O)CC2CS(=O)(=O)CCN2)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl 2-(1,1-dioxo-1,4-thiazinan-3-yl)acetate?
The InChIKey is IKZYTPDZCZSPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-19-13-4-2-11(3-5-13)9-20-14(16)8-12-10-21(17,18)7-6-15-12/h2-5,12,15H,6-10H2,1H3.
What are the key properties of (4-methoxyphenyl)methyl 2-(1,1-dioxo-1,4-thiazinan-3-yl)acetate?
(4-methoxyphenyl)methyl 2-(1,1-dioxo-1,4-thiazinan-3-yl)acetate has a molecular weight of 313.38 g/mol, XLogP of 0.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 2-(1,1-dioxo-1,4-thiazinan-3-yl)acetate is sourced from PubChem (CID 80515049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).