(4-aminosulfanylphenyl)methyl [4-(nitrooxymethyl)phenyl] carbonate

C15H14N2O6S — CID 143690865

IUPAC(4-aminosulfanylphenyl)methyl [4-(nitrooxymethyl)phenyl] carbonate
SMILESNSc1ccc(COC(=O)Oc2ccc(CO[N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H14N2O6S/c16-24-14-7-3-11(4-8-14)9-21-15(18)23-13-5-1-12(2-6-13)10-22-17(19)20/h1-8H,9-10,16H2
InChIKeyOAHCWRYPNNTGQH-UHFFFAOYSA-N
MW350.35 g/mol
LogP3.08
Rot. Bonds7

About (4-aminosulfanylphenyl)methyl [4-(nitrooxymethyl)phenyl] carbonate

(4-aminosulfanylphenyl)methyl [4-(nitrooxymethyl)phenyl] carbonate (PubChem CID 143690865) has the molecular formula C15H14N2O6S and a molecular weight of 350.35 g/mol. Its IUPAC name is (4-aminosulfanylphenyl)methyl [4-(nitrooxymethyl)phenyl] carbonate.

Molecular Properties

Compound Name(4-aminosulfanylphenyl)methyl [4-(nitrooxymethyl)phenyl] carbonate
PubChem CID143690865
Molecular FormulaC15H14N2O6S
Molecular Weight350.35 g/mol
Exact Mass350.06
IUPAC Name(4-aminosulfanylphenyl)methyl [4-(nitrooxymethyl)phenyl] carbonate
SMILESNSc1ccc(COC(=O)Oc2ccc(CO[N+](=O)[O-])cc2)cc1
InChIInChI=1S/C15H14N2O6S/c16-24-14-7-3-11(4-8-14)9-21-15(18)23-13-5-1-12(2-6-13)10-22-17(19)20/h1-8H,9-10,16H2
InChIKeyOAHCWRYPNNTGQH-UHFFFAOYSA-N
XLogP3.08
TPSA113.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-aminooxyphenyl)methyl nitrate
CID 144534541
[3-(nitrooxymethyl)phenyl] (4-sulfamoylphenyl)methyl carbonate
CID 25134102
[4-(prop-2-enoxycarbonyloxymethyl)phenyl] prop-2-enyl carbonate
CID 66614557
[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl] benzoate
CID 155140389
(4-acetylphenyl)methyl nitrate
CID 58158806
[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyldisulfanyl]phenyl]methyl (4-nitrophenyl) carbonate
CID 172994765
[4-(nitrooxymethyl)phenyl] formate
CID 143078636
(4-methoxyphenyl)methyl phenyl carbonate
CID 3084543
2-[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]butanedioic acid
CID 175556752
[3-(nitrooxymethyl)phenyl] 2-oxoethyl carbonate
CID 91015096
[4-[[2-(methylamino)acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 143845133
[4-(cyclohexyloxycarbonylamino)phenyl]methyl (4-nitrophenyl) carbonate
CID 172551586

Frequently Asked Questions

What is the IUPAC name of (4-aminosulfanylphenyl)methyl [4-(nitrooxymethyl)phenyl] carbonate?
The IUPAC name of (4-aminosulfanylphenyl)methyl [4-(nitrooxymethyl)phenyl] carbonate (CID 143690865) is (4-aminosulfanylphenyl)methyl [4-(nitrooxymethyl)phenyl] carbonate.
What is the SMILES notation for (4-aminosulfanylphenyl)methyl [4-(nitrooxymethyl)phenyl] carbonate?
The canonical SMILES for (4-aminosulfanylphenyl)methyl [4-(nitrooxymethyl)phenyl] carbonate is NSc1ccc(COC(=O)Oc2ccc(CO[N+](=O)[O-])cc2)cc1.
What is the InChIKey of (4-aminosulfanylphenyl)methyl [4-(nitrooxymethyl)phenyl] carbonate?
The InChIKey is OAHCWRYPNNTGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O6S/c16-24-14-7-3-11(4-8-14)9-21-15(18)23-13-5-1-12(2-6-13)10-22-17(19)20/h1-8H,9-10,16H2.
What are the key properties of (4-aminosulfanylphenyl)methyl [4-(nitrooxymethyl)phenyl] carbonate?
(4-aminosulfanylphenyl)methyl [4-(nitrooxymethyl)phenyl] carbonate has a molecular weight of 350.35 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminosulfanylphenyl)methyl [4-(nitrooxymethyl)phenyl] carbonate is sourced from PubChem (CID 143690865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).