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

C9H12ClNS — CID 82277947

IUPAC2-chloro-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCC1CCc2sc(Cl)cc2C1N
InChIInChI=1S/C9H12ClNS/c1-5-2-3-7-6(9(5)11)4-8(10)12-7/h4-5,9H,2-3,11H2,1H3
InChIKeyQEJBYDVKAMNQQU-UHFFFAOYSA-N
MW201.72 g/mol
LogP2.98
Rot. Bonds

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

2-chloro-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 82277947) has the molecular formula C9H12ClNS and a molecular weight of 201.72 g/mol. Its IUPAC name is 2-chloro-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound Name2-chloro-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID82277947
Molecular FormulaC9H12ClNS
Molecular Weight201.72 g/mol
Exact Mass201.04
IUPAC Name2-chloro-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCC1CCc2sc(Cl)cc2C1N
InChIInChI=1S/C9H12ClNS/c1-5-2-3-7-6(9(5)11)4-8(10)12-7/h4-5,9H,2-3,11H2,1H3
InChIKeyQEJBYDVKAMNQQU-UHFFFAOYSA-N
XLogP2.98
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.72
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of 2-chloro-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 82277947) is 2-chloro-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for 2-chloro-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for 2-chloro-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is CC1CCc2sc(Cl)cc2C1N.
What is the InChIKey of 2-chloro-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is QEJBYDVKAMNQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNS/c1-5-2-3-7-6(9(5)11)4-8(10)12-7/h4-5,9H,2-3,11H2,1H3.
What are the key properties of 2-chloro-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
2-chloro-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 201.72 g/mol, XLogP of 2.98, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 82277947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).