2,5-dimethylfuran-3-carbonyl isothiocyanate

C8H7NO2S — CID 15082556

IUPAC2,5-dimethylfuran-3-carbonyl isothiocyanate
SMILESCc1cc(C(=O)N=C=S)c(C)o1
InChIInChI=1S/C8H7NO2S/c1-5-3-7(6(2)11-5)8(10)9-4-12/h3H,1-2H3
InChIKeyJOAVZCNCBUUTQA-UHFFFAOYSA-N
MW181.22 g/mol
LogP2.14
Rot. Bonds1

About 2,5-dimethylfuran-3-carbonyl isothiocyanate

2,5-dimethylfuran-3-carbonyl isothiocyanate (PubChem CID 15082556) has the molecular formula C8H7NO2S and a molecular weight of 181.22 g/mol. Its IUPAC name is 2,5-dimethylfuran-3-carbonyl isothiocyanate.

Molecular Properties

Compound Name2,5-dimethylfuran-3-carbonyl isothiocyanate
PubChem CID15082556
Molecular FormulaC8H7NO2S
Molecular Weight181.22 g/mol
Exact Mass181.02
IUPAC Name2,5-dimethylfuran-3-carbonyl isothiocyanate
SMILESCc1cc(C(=O)N=C=S)c(C)o1
InChIInChI=1S/C8H7NO2S/c1-5-3-7(6(2)11-5)8(10)9-4-12/h3H,1-2H3
InChIKeyJOAVZCNCBUUTQA-UHFFFAOYSA-N
XLogP2.14
TPSA42.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.22
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

lithium 2,5-dimethylfuran-3-carboxylate
CID 58078185
N-methoxy-2,5-dimethylfuran-3-carboxamide
CID 60716938
2,4-dimethylbenzoyl isocyanate
CID 83529650
1-(2,5-dimethylfuran-3-yl)-2-(methylamino)ethanone
CID 96737699
(2,5-dimethylfuran-3-yl)-(3-methylcyclohexyl)methanone
CID 114976383
(2,5-dimethylfuran-3-carbonyl)-methylcarbamic acid;hydrochloride
CID 70634748
(2,5-dimethylfuran-3-yl)-(4-methylfuran-3-yl)methanone
CID 131181698
methyl 3-(2,5-dimethylfuran-3-yl)-3-oxopropanoate
CID 79679462
N-(2-amino-2-sulfanylideneethyl)-2,5-dimethylfuran-3-carboxamide
CID 61127079
2,5-dimethyl-N-[1-(2,3,4-trichlorophenyl)ethylideneamino]furan-3-carboxamide
CID 4638299
2,5-dimethyl-N-(3-methylbutan-2-yl)furan-3-carboxamide
CID 18712127
CID 66561816
CID 66561816

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylfuran-3-carbonyl isothiocyanate?
The IUPAC name of 2,5-dimethylfuran-3-carbonyl isothiocyanate (CID 15082556) is 2,5-dimethylfuran-3-carbonyl isothiocyanate.
What is the SMILES notation for 2,5-dimethylfuran-3-carbonyl isothiocyanate?
The canonical SMILES for 2,5-dimethylfuran-3-carbonyl isothiocyanate is Cc1cc(C(=O)N=C=S)c(C)o1.
What is the InChIKey of 2,5-dimethylfuran-3-carbonyl isothiocyanate?
The InChIKey is JOAVZCNCBUUTQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO2S/c1-5-3-7(6(2)11-5)8(10)9-4-12/h3H,1-2H3.
What are the key properties of 2,5-dimethylfuran-3-carbonyl isothiocyanate?
2,5-dimethylfuran-3-carbonyl isothiocyanate has a molecular weight of 181.22 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylfuran-3-carbonyl isothiocyanate is sourced from PubChem (CID 15082556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).