methyl 3-isocyanatosulfanylbenzoate

C9H7NO3S — CID 87069540

IUPACmethyl 3-isocyanatosulfanylbenzoate
SMILESCOC(=O)c1cccc(SN=C=O)c1
InChIInChI=1S/C9H7NO3S/c1-13-9(12)7-3-2-4-8(5-7)14-10-6-11/h2-5H,1H3
InChIKeyKBUYIYPMSWXQMZ-UHFFFAOYSA-N
MW209.23 g/mol
LogP1.82
Rot. Bonds3

About methyl 3-isocyanatosulfanylbenzoate

methyl 3-isocyanatosulfanylbenzoate (PubChem CID 87069540) has the molecular formula C9H7NO3S and a molecular weight of 209.23 g/mol. Its IUPAC name is methyl 3-isocyanatosulfanylbenzoate.

Molecular Properties

Compound Namemethyl 3-isocyanatosulfanylbenzoate
PubChem CID87069540
Molecular FormulaC9H7NO3S
Molecular Weight209.23 g/mol
Exact Mass209.01
IUPAC Namemethyl 3-isocyanatosulfanylbenzoate
SMILESCOC(=O)c1cccc(SN=C=O)c1
InChIInChI=1S/C9H7NO3S/c1-13-9(12)7-3-2-4-8(5-7)14-10-6-11/h2-5H,1H3
InChIKeyKBUYIYPMSWXQMZ-UHFFFAOYSA-N
XLogP1.82
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.23
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-fluorosulfanylbenzoate
CID 139540027
methyl 3-isocyanatobenzoate
CID 2733366
CID 159558349
CID 159558349
CID 70265363
CID 70265363
methyl 3-(4-methylphenyl)sulfanylbenzoate
CID 154293212
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363
methyl 3-(2-methylpropylsulfanyl)benzoate
CID 118342668
methyl 3-(4-methoxyphenyl)sulfanylbenzoate
CID 101396381
methyl 3-dimethylphosphorylbenzoate
CID 141300673
methyl 3-(2,2,2-trifluoroethylsulfanyl)benzoate
CID 68684094
methyl 3-(3,4-diaminophenyl)sulfanylbenzoate
CID 22022418
methyl 3-methanidylbenzoate;zinc
CID 175852930

Frequently Asked Questions

What is the IUPAC name of methyl 3-isocyanatosulfanylbenzoate?
The IUPAC name of methyl 3-isocyanatosulfanylbenzoate (CID 87069540) is methyl 3-isocyanatosulfanylbenzoate.
What is the SMILES notation for methyl 3-isocyanatosulfanylbenzoate?
The canonical SMILES for methyl 3-isocyanatosulfanylbenzoate is COC(=O)c1cccc(SN=C=O)c1.
What is the InChIKey of methyl 3-isocyanatosulfanylbenzoate?
The InChIKey is KBUYIYPMSWXQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3S/c1-13-9(12)7-3-2-4-8(5-7)14-10-6-11/h2-5H,1H3.
What are the key properties of methyl 3-isocyanatosulfanylbenzoate?
methyl 3-isocyanatosulfanylbenzoate has a molecular weight of 209.23 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-isocyanatosulfanylbenzoate is sourced from PubChem (CID 87069540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).