3-methyl-1-benzothiophen-7-amine

C9H9NS — CID 12675888

IUPAC3-methyl-1-benzothiophen-7-amine
SMILESCc1csc2c(N)cccc12
InChIInChI=1S/C9H9NS/c1-6-5-11-9-7(6)3-2-4-8(9)10/h2-5H,10H2,1H3
InChIKeySXRKWRFCPDCXRD-UHFFFAOYSA-N
MW163.24 g/mol
LogP2.79
Rot. Bonds

About 3-methyl-1-benzothiophen-7-amine

3-methyl-1-benzothiophen-7-amine (PubChem CID 12675888) has the molecular formula C9H9NS and a molecular weight of 163.24 g/mol. Its IUPAC name is 3-methyl-1-benzothiophen-7-amine.

Molecular Properties

Compound Name3-methyl-1-benzothiophen-7-amine
PubChem CID12675888
Molecular FormulaC9H9NS
Molecular Weight163.24 g/mol
Exact Mass163.05
IUPAC Name3-methyl-1-benzothiophen-7-amine
SMILESCc1csc2c(N)cccc12
InChIInChI=1S/C9H9NS/c1-6-5-11-9-7(6)3-2-4-8(9)10/h2-5H,10H2,1H3
InChIKeySXRKWRFCPDCXRD-UHFFFAOYSA-N
XLogP2.79
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.24
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-benzothiophen-7-amine?
The IUPAC name of 3-methyl-1-benzothiophen-7-amine (CID 12675888) is 3-methyl-1-benzothiophen-7-amine.
What is the SMILES notation for 3-methyl-1-benzothiophen-7-amine?
The canonical SMILES for 3-methyl-1-benzothiophen-7-amine is Cc1csc2c(N)cccc12.
What is the InChIKey of 3-methyl-1-benzothiophen-7-amine?
The InChIKey is SXRKWRFCPDCXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NS/c1-6-5-11-9-7(6)3-2-4-8(9)10/h2-5H,10H2,1H3.
What are the key properties of 3-methyl-1-benzothiophen-7-amine?
3-methyl-1-benzothiophen-7-amine has a molecular weight of 163.24 g/mol, XLogP of 2.79, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-benzothiophen-7-amine is sourced from PubChem (CID 12675888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).