3-isocyano-2-methyl-4,5,6,7-tetrahydro-1-benzothiophene

C10H11NS — CID 58011205

IUPAC3-isocyano-2-methyl-4,5,6,7-tetrahydro-1-benzothiophene
SMILES[C-]#[N+]c1c(C)sc2c1CCCC2
InChIInChI=1S/C10H11NS/c1-7-10(11-2)8-5-3-4-6-9(8)12-7/h3-6H2,1H3
InChIKeyLJJIDZFXEDTSRQ-UHFFFAOYSA-N
MW177.27 g/mol
LogP3.49
Rot. Bonds

About 3-isocyano-2-methyl-4,5,6,7-tetrahydro-1-benzothiophene

3-isocyano-2-methyl-4,5,6,7-tetrahydro-1-benzothiophene (PubChem CID 58011205) has the molecular formula C10H11NS and a molecular weight of 177.27 g/mol. Its IUPAC name is 3-isocyano-2-methyl-4,5,6,7-tetrahydro-1-benzothiophene.

Molecular Properties

Compound Name3-isocyano-2-methyl-4,5,6,7-tetrahydro-1-benzothiophene
PubChem CID58011205
Molecular FormulaC10H11NS
Molecular Weight177.27 g/mol
Exact Mass177.06
IUPAC Name3-isocyano-2-methyl-4,5,6,7-tetrahydro-1-benzothiophene
SMILES[C-]#[N+]c1c(C)sc2c1CCCC2
InChIInChI=1S/C10H11NS/c1-7-10(11-2)8-5-3-4-6-9(8)12-7/h3-6H2,1H3
InChIKeyLJJIDZFXEDTSRQ-UHFFFAOYSA-N
XLogP3.49
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-isocyano-2-methyl-4,5,6,7-tetrahydro-1-benzothiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Isocyanato-4,5,6,7-tetrahydro-1-benzothiophene
CID 53842315
4,5,6,7-Tetrahydro-1-benzothiophene-2,3-diamine
CID 21176148
2,4,5-Trimethylthiophen-3-amine
CID 23464358
4-Isocyano-2,3-dimethyl-5-(3-methylbut-1-enyl)thiophene
CID 54566958
3-Isocyano-2,4,5-trimethylthiophene
CID 57801911
3-isocyano-2-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 58011204
2-Ethyl-4,5-dimethylthiophen-3-amine
CID 71412408
4,5,6,7-Tetrahydro-1-benzothiophen-3-amine
CID 121599872
3-Isocyano-4,5,6,7-tetrahydro-1-benzothiophene
CID 123899280
3-Amino-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonitrile
CID 123924961
Ethane;2-methyl-4,5-dihydro-1-benzothiophen-3-amine
CID 141786333
N,2-dimethyl-4,5,6,7-tetrahydro-1-benzothiophen-3-amine;ethane
CID 145505001

Frequently Asked Questions

What is the IUPAC name of 3-isocyano-2-methyl-4,5,6,7-tetrahydro-1-benzothiophene?
The IUPAC name of 3-isocyano-2-methyl-4,5,6,7-tetrahydro-1-benzothiophene (CID 58011205) is 3-isocyano-2-methyl-4,5,6,7-tetrahydro-1-benzothiophene.
What is the SMILES notation for 3-isocyano-2-methyl-4,5,6,7-tetrahydro-1-benzothiophene?
The canonical SMILES for 3-isocyano-2-methyl-4,5,6,7-tetrahydro-1-benzothiophene is [C-]#[N+]c1c(C)sc2c1CCCC2.
What is the InChIKey of 3-isocyano-2-methyl-4,5,6,7-tetrahydro-1-benzothiophene?
The InChIKey is LJJIDZFXEDTSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NS/c1-7-10(11-2)8-5-3-4-6-9(8)12-7/h3-6H2,1H3.
What are the key properties of 3-isocyano-2-methyl-4,5,6,7-tetrahydro-1-benzothiophene?
3-isocyano-2-methyl-4,5,6,7-tetrahydro-1-benzothiophene has a molecular weight of 177.27 g/mol, XLogP of 3.49, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyano-2-methyl-4,5,6,7-tetrahydro-1-benzothiophene is sourced from PubChem (CID 58011205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).