3-methyl-4H-1-benzothiophen-5-imine

C9H9NS — CID 142431468

IUPAC3-methyl-4H-1-benzothiophen-5-imine
SMILES[H]/N=C1\C=Cc2scc(C)c2C1
InChIInChI=1S/C9H9NS/c1-6-5-11-9-3-2-7(10)4-8(6)9/h2-3,5,10H,4H2,1H3/b10-7+
InChIKeyTWMKWLLRUDTCBQ-JXMROGBWSA-N
MW163.25 g/mol
LogP2.65
Rot. Bonds

About 3-methyl-4H-1-benzothiophen-5-imine

3-methyl-4H-1-benzothiophen-5-imine (PubChem CID 142431468) has the molecular formula C9H9NS and a molecular weight of 163.25 g/mol. Its IUPAC name is 3-methyl-4H-1-benzothiophen-5-imine.

Molecular Properties

Compound Name3-methyl-4H-1-benzothiophen-5-imine
PubChem CID142431468
Molecular FormulaC9H9NS
Molecular Weight163.25 g/mol
Exact Mass163.05
IUPAC Name3-methyl-4H-1-benzothiophen-5-imine
SMILES[H]/N=C1\C=Cc2scc(C)c2C1
InChIInChI=1S/C9H9NS/c1-6-5-11-9-3-2-7(10)4-8(6)9/h2-3,5,10H,4H2,1H3/b10-7+
InChIKeyTWMKWLLRUDTCBQ-JXMROGBWSA-N
XLogP2.65
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.25
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4H-1-benzothiophen-5-imine?
The IUPAC name of 3-methyl-4H-1-benzothiophen-5-imine (CID 142431468) is 3-methyl-4H-1-benzothiophen-5-imine.
What is the SMILES notation for 3-methyl-4H-1-benzothiophen-5-imine?
The canonical SMILES for 3-methyl-4H-1-benzothiophen-5-imine is [H]/N=C1\C=Cc2scc(C)c2C1.
What is the InChIKey of 3-methyl-4H-1-benzothiophen-5-imine?
The InChIKey is TWMKWLLRUDTCBQ-JXMROGBWSA-N. The full InChI is InChI=1S/C9H9NS/c1-6-5-11-9-3-2-7(10)4-8(6)9/h2-3,5,10H,4H2,1H3/b10-7+.
What are the key properties of 3-methyl-4H-1-benzothiophen-5-imine?
3-methyl-4H-1-benzothiophen-5-imine has a molecular weight of 163.25 g/mol, XLogP of 2.65, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4H-1-benzothiophen-5-imine is sourced from PubChem (CID 142431468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).