methyl 4-isothiocyanato-2,5-dimethylthiophene-3-carboxylate

C9H9NO2S2 — CID 23259578

IUPACmethyl 4-isothiocyanato-2,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(C)sc(C)c1N=C=S
InChIInChI=1S/C9H9NO2S2/c1-5-7(9(11)12-3)8(10-4-13)6(2)14-5/h1-3H3
InChIKeySFRDXLJQPCTEQJ-UHFFFAOYSA-N
MW227.31 g/mol
LogP2.89
Rot. Bonds2

About methyl 4-isothiocyanato-2,5-dimethylthiophene-3-carboxylate

methyl 4-isothiocyanato-2,5-dimethylthiophene-3-carboxylate (PubChem CID 23259578) has the molecular formula C9H9NO2S2 and a molecular weight of 227.31 g/mol. Its IUPAC name is methyl 4-isothiocyanato-2,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-isothiocyanato-2,5-dimethylthiophene-3-carboxylate
PubChem CID23259578
Molecular FormulaC9H9NO2S2
Molecular Weight227.31 g/mol
Exact Mass227.01
IUPAC Namemethyl 4-isothiocyanato-2,5-dimethylthiophene-3-carboxylate
SMILESCOC(=O)c1c(C)sc(C)c1N=C=S
InChIInChI=1S/C9H9NO2S2/c1-5-7(9(11)12-3)8(10-4-13)6(2)14-5/h1-3H3
InChIKeySFRDXLJQPCTEQJ-UHFFFAOYSA-N
XLogP2.89
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 52.89
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-isothiocyanato-4-methylthiophene-3-carboxylate
CID 87549281
methyl 2-isothiocyanato-5-methylthiophene-3-carboxylate
CID 4505712
methyl 2-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 59887387
[4,5-bis(methoxycarbonyl)-2-methylthiophen-3-yl]azanium
CID 58022290
trimethyl 4,5,6-trimethylbenzene-1,2,3-tricarboxylate
CID 58142568
methyl 2-methyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
CID 90396396
methyl 3-methoxy-4,5-dimethylthiophene-2-carboxylate
CID 14154178
2-methoxycarbonyl-3,6-dimethylbenzoic acid
CID 103845883
dimethyl 3,6-dimethylpyridazine-4,5-dicarboxylate
CID 10878792
dimethyl 2,5-dimethylfuran-3,4-dicarboxylate
CID 12706089
methyl 4-amino-2-methylthiophene-3-carboxylate
CID 12710776
methyl 4-[(4-methoxycarbonyl-5-methylthiophen-3-yl)disulfanyl]-2-methylthiophene-3-carboxylate
CID 16640276

Frequently Asked Questions

What is the IUPAC name of methyl 4-isothiocyanato-2,5-dimethylthiophene-3-carboxylate?
The IUPAC name of methyl 4-isothiocyanato-2,5-dimethylthiophene-3-carboxylate (CID 23259578) is methyl 4-isothiocyanato-2,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for methyl 4-isothiocyanato-2,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for methyl 4-isothiocyanato-2,5-dimethylthiophene-3-carboxylate is COC(=O)c1c(C)sc(C)c1N=C=S.
What is the InChIKey of methyl 4-isothiocyanato-2,5-dimethylthiophene-3-carboxylate?
The InChIKey is SFRDXLJQPCTEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2S2/c1-5-7(9(11)12-3)8(10-4-13)6(2)14-5/h1-3H3.
What are the key properties of methyl 4-isothiocyanato-2,5-dimethylthiophene-3-carboxylate?
methyl 4-isothiocyanato-2,5-dimethylthiophene-3-carboxylate has a molecular weight of 227.31 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-isothiocyanato-2,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 23259578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).