4-isocyano-2,3-dimethyl-5-(3-methylbut-1-enyl)thiophene

C12H15NS — CID 54566958

IUPAC4-isocyano-2,3-dimethyl-5-(3-methylbut-1-enyl)thiophene
SMILES[C-]#[N+]c1c(C=CC(C)C)sc(C)c1C
InChIInChI=1S/C12H15NS/c1-8(2)6-7-11-12(13-5)9(3)10(4)14-11/h6-8H,1-4H3
InChIKeyZUMVTFQQFUSQAH-UHFFFAOYSA-N
MW205.33 g/mol
LogP4.58
Rot. Bonds2

About 4-isocyano-2,3-dimethyl-5-(3-methylbut-1-enyl)thiophene

4-isocyano-2,3-dimethyl-5-(3-methylbut-1-enyl)thiophene (PubChem CID 54566958) has the molecular formula C12H15NS and a molecular weight of 205.33 g/mol. Its IUPAC name is 4-isocyano-2,3-dimethyl-5-(3-methylbut-1-enyl)thiophene.

Molecular Properties

Compound Name4-isocyano-2,3-dimethyl-5-(3-methylbut-1-enyl)thiophene
PubChem CID54566958
Molecular FormulaC12H15NS
Molecular Weight205.33 g/mol
Exact Mass205.09
IUPAC Name4-isocyano-2,3-dimethyl-5-(3-methylbut-1-enyl)thiophene
SMILES[C-]#[N+]c1c(C=CC(C)C)sc(C)c1C
InChIInChI=1S/C12H15NS/c1-8(2)6-7-11-12(13-5)9(3)10(4)14-11/h6-8H,1-4H3
InChIKeyZUMVTFQQFUSQAH-UHFFFAOYSA-N
XLogP4.58
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.33
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

3-Isocyanato-2,4,5-trimethylthiophene
CID 14613575
2,4,5-Trimethylthiophen-3-amine
CID 23464358
4-Ethyl-2-methylthiophen-3-amine
CID 45116744
2,4-Diethylthiophen-3-amine
CID 53855709
4-Isocyano-3,5-dimethylthiophene-2-carbonitrile
CID 57553734
3-Isocyano-2,4,5-trimethylthiophene
CID 57801911
3-isocyano-2-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 58011204
3-Isocyano-2-methyl-4,5,6,7-tetrahydro-1-benzothiophene
CID 58011205
2,3,5-trimethyl-7H-thieno[3,2-b]pyridin-7-ide;tungsten
CID 59951873
2,4-Bis(prop-2-enyl)thiophen-3-amine
CID 68149493
2-Ethyl-4,5-dimethylthiophen-3-amine
CID 71412408
4-Isocyano-2,5-dimethylthiophene-3-carbonitrile
CID 88542495

Frequently Asked Questions

What is the IUPAC name of 4-isocyano-2,3-dimethyl-5-(3-methylbut-1-enyl)thiophene?
The IUPAC name of 4-isocyano-2,3-dimethyl-5-(3-methylbut-1-enyl)thiophene (CID 54566958) is 4-isocyano-2,3-dimethyl-5-(3-methylbut-1-enyl)thiophene.
What is the SMILES notation for 4-isocyano-2,3-dimethyl-5-(3-methylbut-1-enyl)thiophene?
The canonical SMILES for 4-isocyano-2,3-dimethyl-5-(3-methylbut-1-enyl)thiophene is [C-]#[N+]c1c(C=CC(C)C)sc(C)c1C.
What is the InChIKey of 4-isocyano-2,3-dimethyl-5-(3-methylbut-1-enyl)thiophene?
The InChIKey is ZUMVTFQQFUSQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NS/c1-8(2)6-7-11-12(13-5)9(3)10(4)14-11/h6-8H,1-4H3.
What are the key properties of 4-isocyano-2,3-dimethyl-5-(3-methylbut-1-enyl)thiophene?
4-isocyano-2,3-dimethyl-5-(3-methylbut-1-enyl)thiophene has a molecular weight of 205.33 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyano-2,3-dimethyl-5-(3-methylbut-1-enyl)thiophene is sourced from PubChem (CID 54566958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).