methyl 2-[4-[(1,1-dioxothian-4-yl)amino]phenoxy]acetate

C14H19NO5S — CID 43676860

IUPACmethyl 2-[4-[(1,1-dioxothian-4-yl)amino]phenoxy]acetate
SMILESCOC(=O)COc1ccc(NC2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C14H19NO5S/c1-19-14(16)10-20-13-4-2-11(3-5-13)15-12-6-8-21(17,18)9-7-12/h2-5,12,15H,6-10H2,1H3
InChIKeyUIMRTYHLMLYAPM-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.23
Rot. Bonds5

About methyl 2-[4-[(1,1-dioxothian-4-yl)amino]phenoxy]acetate

methyl 2-[4-[(1,1-dioxothian-4-yl)amino]phenoxy]acetate (PubChem CID 43676860) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is methyl 2-[4-[(1,1-dioxothian-4-yl)amino]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(1,1-dioxothian-4-yl)amino]phenoxy]acetate
PubChem CID43676860
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Namemethyl 2-[4-[(1,1-dioxothian-4-yl)amino]phenoxy]acetate
SMILESCOC(=O)COc1ccc(NC2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C14H19NO5S/c1-19-14(16)10-20-13-4-2-11(3-5-13)15-12-6-8-21(17,18)9-7-12/h2-5,12,15H,6-10H2,1H3
InChIKeyUIMRTYHLMLYAPM-UHFFFAOYSA-N
XLogP1.23
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 ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(1,1-dioxothian-4-yl)amino]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[(1,1-dioxothian-4-yl)amino]phenoxy]acetate (CID 43676860) is methyl 2-[4-[(1,1-dioxothian-4-yl)amino]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[(1,1-dioxothian-4-yl)amino]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[(1,1-dioxothian-4-yl)amino]phenoxy]acetate is COC(=O)COc1ccc(NC2CCS(=O)(=O)CC2)cc1.
What is the InChIKey of methyl 2-[4-[(1,1-dioxothian-4-yl)amino]phenoxy]acetate?
The InChIKey is UIMRTYHLMLYAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-19-14(16)10-20-13-4-2-11(3-5-13)15-12-6-8-21(17,18)9-7-12/h2-5,12,15H,6-10H2,1H3.
What are the key properties of methyl 2-[4-[(1,1-dioxothian-4-yl)amino]phenoxy]acetate?
methyl 2-[4-[(1,1-dioxothian-4-yl)amino]phenoxy]acetate has a molecular weight of 313.38 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(1,1-dioxothian-4-yl)amino]phenoxy]acetate is sourced from PubChem (CID 43676860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).