methyl 2-(4-isocyanato-2-nitrophenyl)sulfanylacetate

C10H8N2O5S — CID 169354938

IUPACmethyl 2-(4-isocyanato-2-nitrophenyl)sulfanylacetate
SMILESCOC(=O)CSc1ccc(N=C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H8N2O5S/c1-17-10(14)5-18-9-3-2-7(11-6-13)4-8(9)12(15)16/h2-4H,5H2,1H3
InChIKeyIRDHQJKVWIHULQ-UHFFFAOYSA-N
MW268.25 g/mol
LogP1.83
Rot. Bonds5

About methyl 2-(4-isocyanato-2-nitrophenyl)sulfanylacetate

methyl 2-(4-isocyanato-2-nitrophenyl)sulfanylacetate (PubChem CID 169354938) has the molecular formula C10H8N2O5S and a molecular weight of 268.25 g/mol. Its IUPAC name is methyl 2-(4-isocyanato-2-nitrophenyl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(4-isocyanato-2-nitrophenyl)sulfanylacetate
PubChem CID169354938
Molecular FormulaC10H8N2O5S
Molecular Weight268.25 g/mol
Exact Mass268.02
IUPAC Namemethyl 2-(4-isocyanato-2-nitrophenyl)sulfanylacetate
SMILESCOC(=O)CSc1ccc(N=C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H8N2O5S/c1-17-10(14)5-18-9-3-2-7(11-6-13)4-8(9)12(15)16/h2-4H,5H2,1H3
InChIKeyIRDHQJKVWIHULQ-UHFFFAOYSA-N
XLogP1.83
TPSA98.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.25
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2-(4-isocyanato-2-nitrophenyl)sulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]sulfanylacetate
CID 78951445
methyl 2-(4-chloro-5-fluoro-2-nitrophenyl)sulfanylacetate
CID 15644610
methyl 2-[4-(2,3-dihydroxypropylamino)-2-nitrophenyl]sulfanylacetate
CID 168594970
methyl 2-[4-[(4-methylphenyl)sulfonylamino]-2-nitrophenyl]sulfanylacetate
CID 169372516
methyl 2-fluoro-5-(2-methoxy-2-oxoethyl)sulfanyl-4-nitrobenzoate
CID 104700190
4-(2-ethoxy-2-oxoethyl)sulfanyl-3-nitrobenzoate
CID 3490941
4-isocyanato-2-nitrobenzoic acid
CID 169352220
methyl 2-(4-methyl-3,5-dinitrophenyl)sulfanylacetate
CID 3521492
2-(4-methoxy-2-nitrophenyl)sulfanylacetic acid
CID 20522291
methyl 2-(3-nitrothiophen-2-yl)sulfanylacetate
CID 2821096
methyl 2-[1-[(4-methyl-2-nitrophenyl)sulfanylmethyl]cyclopropyl]acetate
CID 107776988
ethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylacetate
CID 2916371

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-isocyanato-2-nitrophenyl)sulfanylacetate?
The IUPAC name of methyl 2-(4-isocyanato-2-nitrophenyl)sulfanylacetate (CID 169354938) is methyl 2-(4-isocyanato-2-nitrophenyl)sulfanylacetate.
What is the SMILES notation for methyl 2-(4-isocyanato-2-nitrophenyl)sulfanylacetate?
The canonical SMILES for methyl 2-(4-isocyanato-2-nitrophenyl)sulfanylacetate is COC(=O)CSc1ccc(N=C=O)cc1[N+](=O)[O-].
What is the InChIKey of methyl 2-(4-isocyanato-2-nitrophenyl)sulfanylacetate?
The InChIKey is IRDHQJKVWIHULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O5S/c1-17-10(14)5-18-9-3-2-7(11-6-13)4-8(9)12(15)16/h2-4H,5H2,1H3.
What are the key properties of methyl 2-(4-isocyanato-2-nitrophenyl)sulfanylacetate?
methyl 2-(4-isocyanato-2-nitrophenyl)sulfanylacetate has a molecular weight of 268.25 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-isocyanato-2-nitrophenyl)sulfanylacetate is sourced from PubChem (CID 169354938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).