methyl 2-isothiocyanato-4-methylthiophene-3-carboxylate

C8H7NO2S2 — CID 87549281

IUPACmethyl 2-isothiocyanato-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(C)csc1N=C=S
InChIInChI=1S/C8H7NO2S2/c1-5-3-13-7(9-4-12)6(5)8(10)11-2/h3H,1-2H3
InChIKeyXSNVGCZPSKOFSB-UHFFFAOYSA-N
MW213.28 g/mol
LogP2.58
Rot. Bonds2

About methyl 2-isothiocyanato-4-methylthiophene-3-carboxylate

methyl 2-isothiocyanato-4-methylthiophene-3-carboxylate (PubChem CID 87549281) has the molecular formula C8H7NO2S2 and a molecular weight of 213.28 g/mol. Its IUPAC name is methyl 2-isothiocyanato-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-isothiocyanato-4-methylthiophene-3-carboxylate
PubChem CID87549281
Molecular FormulaC8H7NO2S2
Molecular Weight213.28 g/mol
Exact Mass212.99
IUPAC Namemethyl 2-isothiocyanato-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(C)csc1N=C=S
InChIInChI=1S/C8H7NO2S2/c1-5-3-13-7(9-4-12)6(5)8(10)11-2/h3H,1-2H3
InChIKeyXSNVGCZPSKOFSB-UHFFFAOYSA-N
XLogP2.58
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-chloro-4-methylthiophene-3-carboxylate
CID 131063806
methyl 4-isothiocyanato-2,5-dimethylthiophene-3-carboxylate
CID 23259578
methyl 2-isothiocyanato-5-methylthiophene-3-carboxylate
CID 4505712
methyl 4-methyl-2-phenylthiophene-3-carboxylate
CID 162514558
2-methoxycarbonyl-3,6-dimethylbenzoic acid
CID 103845883
methyl 4-amino-2-methylthiophene-3-carboxylate
CID 12710776
methyl 4-isothiocyanato-3-methoxybenzoate
CID 613991
methyl 4-methyl-3-(4-methylphenyl)thiophene-2-carboxylate
CID 103172898
methyl 4-[(4-methoxycarbonyl-5-methylthiophen-3-yl)disulfanyl]-2-methylthiophene-3-carboxylate
CID 16640276
dimethyl 3-hydroxy-6-methylbenzene-1,2-dicarboxylate
CID 14671429
dimethyl 3,6-dimethylpyridazine-4,5-dicarboxylate
CID 10878792
dimethyl thiophene-3,4-dicarboxylate
CID 58401193

Frequently Asked Questions

What is the IUPAC name of methyl 2-isothiocyanato-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-isothiocyanato-4-methylthiophene-3-carboxylate (CID 87549281) is methyl 2-isothiocyanato-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-isothiocyanato-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-isothiocyanato-4-methylthiophene-3-carboxylate is COC(=O)c1c(C)csc1N=C=S.
What is the InChIKey of methyl 2-isothiocyanato-4-methylthiophene-3-carboxylate?
The InChIKey is XSNVGCZPSKOFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO2S2/c1-5-3-13-7(9-4-12)6(5)8(10)11-2/h3H,1-2H3.
What are the key properties of methyl 2-isothiocyanato-4-methylthiophene-3-carboxylate?
methyl 2-isothiocyanato-4-methylthiophene-3-carboxylate has a molecular weight of 213.28 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-isothiocyanato-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 87549281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).