3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine

C9H13NS — CID 54397061

IUPAC3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
SMILESCc1c(N)sc2c1CCCC2
InChIInChI=1S/C9H13NS/c1-6-7-4-2-3-5-8(7)11-9(6)10/h2-5,10H2,1H3
InChIKeyVKSSAYDRUIZCST-UHFFFAOYSA-N
MW167.28 g/mol
LogP2.52
Rot. Bonds

About 3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine

3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine (PubChem CID 54397061) has the molecular formula C9H13NS and a molecular weight of 167.28 g/mol. Its IUPAC name is 3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine.

Molecular Properties

Compound Name3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
PubChem CID54397061
Molecular FormulaC9H13NS
Molecular Weight167.28 g/mol
Exact Mass167.08
IUPAC Name3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine
SMILESCc1c(N)sc2c1CCCC2
InChIInChI=1S/C9H13NS/c1-6-7-4-2-3-5-8(7)11-9(6)10/h2-5,10H2,1H3
InChIKeyVKSSAYDRUIZCST-UHFFFAOYSA-N
XLogP2.52
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.28
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-Amino-4,5,6,7-tetrahydrobenzo(b)thiophene-3-carbonitrile
CID 78382
2-Amino-4,4-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 79841256
2-amino-4H,5H,6H,7H,8H,9H-cycloocta[b]thiophene-3-carbonitrile
CID 601417
2-Amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 591744
2-Amino-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 591762
2-Amino-6-(1,1-dimethylpropyl)-4,5,6,7-tetrahydrobenzo(b)thiophene-3-carbonitrile
CID 591807
2-Amino-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 616417
2-Amino-4,5,6,7-tetrahydro-6-propylbenzo[b]thiophene-3-carbonitrile
CID 2887397
2-Amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 12342316
2-Amino-5-butyl-4-methylthiophene-3-carbonitrile
CID 129840692
4,5,6,7-Tetrahydrobenzo[b]thiophen-2-amine
CID 7141913
3,4,5-Trimethylthiophen-2-amine
CID 23464313

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine?
The IUPAC name of 3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine (CID 54397061) is 3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine.
What is the SMILES notation for 3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine?
The canonical SMILES for 3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine is Cc1c(N)sc2c1CCCC2.
What is the InChIKey of 3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine?
The InChIKey is VKSSAYDRUIZCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS/c1-6-7-4-2-3-5-8(7)11-9(6)10/h2-5,10H2,1H3.
What are the key properties of 3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine?
3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine has a molecular weight of 167.28 g/mol, XLogP of 2.52, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine is sourced from PubChem (CID 54397061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).