2-[2-(methoxycarbonylamino)phenyl]sulfanylethyl methyl carbonate

C12H15NO5S — CID 138966755

IUPAC2-[2-(methoxycarbonylamino)phenyl]sulfanylethyl methyl carbonate
SMILESCOC(=O)Nc1ccccc1SCCOC(=O)OC
InChIInChI=1S/C12H15NO5S/c1-16-11(14)13-9-5-3-4-6-10(9)19-8-7-18-12(15)17-2/h3-6H,7-8H2,1-2H3,(H,13,14)
InChIKeyAVRRFDHMRYTLMH-UHFFFAOYSA-N
MW285.32 g/mol
LogP2.74
Rot. Bonds5

About 2-[2-(methoxycarbonylamino)phenyl]sulfanylethyl methyl carbonate

2-[2-(methoxycarbonylamino)phenyl]sulfanylethyl methyl carbonate (PubChem CID 138966755) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is 2-[2-(methoxycarbonylamino)phenyl]sulfanylethyl methyl carbonate.

Molecular Properties

Compound Name2-[2-(methoxycarbonylamino)phenyl]sulfanylethyl methyl carbonate
PubChem CID138966755
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name2-[2-(methoxycarbonylamino)phenyl]sulfanylethyl methyl carbonate
SMILESCOC(=O)Nc1ccccc1SCCOC(=O)OC
InChIInChI=1S/C12H15NO5S/c1-16-11(14)13-9-5-3-4-6-10(9)19-8-7-18-12(15)17-2/h3-6H,7-8H2,1-2H3,(H,13,14)
InChIKeyAVRRFDHMRYTLMH-UHFFFAOYSA-N
XLogP2.74
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(methoxycarbonylamino)phenyl]sulfanylethyl methyl carbonate?
The IUPAC name of 2-[2-(methoxycarbonylamino)phenyl]sulfanylethyl methyl carbonate (CID 138966755) is 2-[2-(methoxycarbonylamino)phenyl]sulfanylethyl methyl carbonate.
What is the SMILES notation for 2-[2-(methoxycarbonylamino)phenyl]sulfanylethyl methyl carbonate?
The canonical SMILES for 2-[2-(methoxycarbonylamino)phenyl]sulfanylethyl methyl carbonate is COC(=O)Nc1ccccc1SCCOC(=O)OC.
What is the InChIKey of 2-[2-(methoxycarbonylamino)phenyl]sulfanylethyl methyl carbonate?
The InChIKey is AVRRFDHMRYTLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S/c1-16-11(14)13-9-5-3-4-6-10(9)19-8-7-18-12(15)17-2/h3-6H,7-8H2,1-2H3,(H,13,14).
What are the key properties of 2-[2-(methoxycarbonylamino)phenyl]sulfanylethyl methyl carbonate?
2-[2-(methoxycarbonylamino)phenyl]sulfanylethyl methyl carbonate has a molecular weight of 285.32 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(methoxycarbonylamino)phenyl]sulfanylethyl methyl carbonate is sourced from PubChem (CID 138966755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).