3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-5-id-2-amine;rubidium(1+)

C9H12NRbS — CID 58862036

IUPAC3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-5-id-2-amine;rubidium(1+)
SMILESCc1c(N)sc2c1C[CH-]CC2.[Rb+]
InChIInChI=1S/C9H12NS.Rb/c1-6-7-4-2-3-5-8(7)11-9(6)10;/h2H,3-5,10H2,1H3;/q-1;+1
InChIKeyCTHXTEOICURJTD-UHFFFAOYSA-N
MW251.74 g/mol
LogP-0.66
Rot. Bonds

About 3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-5-id-2-amine;rubidium(1+)

3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-5-id-2-amine;rubidium(1+) (PubChem CID 58862036) has the molecular formula C9H12NRbS and a molecular weight of 251.74 g/mol. Its IUPAC name is 3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-5-id-2-amine;rubidium(1+).

Molecular Properties

Compound Name3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-5-id-2-amine;rubidium(1+)
PubChem CID58862036
Molecular FormulaC9H12NRbS
Molecular Weight251.74 g/mol
Exact Mass250.98
IUPAC Name3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-5-id-2-amine;rubidium(1+)
SMILESCc1c(N)sc2c1C[CH-]CC2.[Rb+]
InChIInChI=1S/C9H12NS.Rb/c1-6-7-4-2-3-5-8(7)11-9(6)10;/h2H,3-5,10H2,1H3;/q-1;+1
InChIKeyCTHXTEOICURJTD-UHFFFAOYSA-N
XLogP-0.66
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.74
LogP ≤ 5-0.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Amino-4,5,6,7-tetrahydrobenzo(b)thiophene-3-carbonitrile
CID 78382
2-Amino-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 591762
2-Amino-4,4-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 79841256
2-Amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 591744
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
(4R)-2-amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 42579961

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-5-id-2-amine;rubidium(1+)?
The IUPAC name of 3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-5-id-2-amine;rubidium(1+) (CID 58862036) is 3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-5-id-2-amine;rubidium(1+).
What is the SMILES notation for 3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-5-id-2-amine;rubidium(1+)?
The canonical SMILES for 3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-5-id-2-amine;rubidium(1+) is Cc1c(N)sc2c1C[CH-]CC2.[Rb+].
What is the InChIKey of 3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-5-id-2-amine;rubidium(1+)?
The InChIKey is CTHXTEOICURJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12NS.Rb/c1-6-7-4-2-3-5-8(7)11-9(6)10;/h2H,3-5,10H2,1H3;/q-1;+1.
What are the key properties of 3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-5-id-2-amine;rubidium(1+)?
3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-5-id-2-amine;rubidium(1+) has a molecular weight of 251.74 g/mol, XLogP of -0.66, 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-5-id-2-amine;rubidium(1+) is sourced from PubChem (CID 58862036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).