7-(5-methyl-2,3-dihydrothiophen-2-yl)cyclohepta-1,4,6-trien-1-amine

C12H15NS — CID 155032373

IUPAC7-(5-methyl-2,3-dihydrothiophen-2-yl)cyclohepta-1,4,6-trien-1-amine
SMILESCC1=CCC(C2=CC=CCC=C2N)S1
InChIInChI=1S/C12H15NS/c1-9-7-8-12(14-9)10-5-3-2-4-6-11(10)13/h2-3,5-7,12H,4,8,13H2,1H3
InChIKeyBWWRXCZSXYKGSZ-UHFFFAOYSA-N
MW205.33 g/mol
LogP3.12
Rot. Bonds1

About 7-(5-methyl-2,3-dihydrothiophen-2-yl)cyclohepta-1,4,6-trien-1-amine

7-(5-methyl-2,3-dihydrothiophen-2-yl)cyclohepta-1,4,6-trien-1-amine (PubChem CID 155032373) has the molecular formula C12H15NS and a molecular weight of 205.33 g/mol. Its IUPAC name is 7-(5-methyl-2,3-dihydrothiophen-2-yl)cyclohepta-1,4,6-trien-1-amine.

Molecular Properties

Compound Name7-(5-methyl-2,3-dihydrothiophen-2-yl)cyclohepta-1,4,6-trien-1-amine
PubChem CID155032373
Molecular FormulaC12H15NS
Molecular Weight205.33 g/mol
Exact Mass205.09
IUPAC Name7-(5-methyl-2,3-dihydrothiophen-2-yl)cyclohepta-1,4,6-trien-1-amine
SMILESCC1=CCC(C2=CC=CCC=C2N)S1
InChIInChI=1S/C12H15NS/c1-9-7-8-12(14-9)10-5-3-2-4-6-11(10)13/h2-3,5-7,12H,4,8,13H2,1H3
InChIKeyBWWRXCZSXYKGSZ-UHFFFAOYSA-N
XLogP3.12
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.33
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-(5-methyl-2,3-dihydrothiophen-2-yl)cyclohepta-1,4,6-trien-1-amine?
The IUPAC name of 7-(5-methyl-2,3-dihydrothiophen-2-yl)cyclohepta-1,4,6-trien-1-amine (CID 155032373) is 7-(5-methyl-2,3-dihydrothiophen-2-yl)cyclohepta-1,4,6-trien-1-amine.
What is the SMILES notation for 7-(5-methyl-2,3-dihydrothiophen-2-yl)cyclohepta-1,4,6-trien-1-amine?
The canonical SMILES for 7-(5-methyl-2,3-dihydrothiophen-2-yl)cyclohepta-1,4,6-trien-1-amine is CC1=CCC(C2=CC=CCC=C2N)S1.
What is the InChIKey of 7-(5-methyl-2,3-dihydrothiophen-2-yl)cyclohepta-1,4,6-trien-1-amine?
The InChIKey is BWWRXCZSXYKGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NS/c1-9-7-8-12(14-9)10-5-3-2-4-6-11(10)13/h2-3,5-7,12H,4,8,13H2,1H3.
What are the key properties of 7-(5-methyl-2,3-dihydrothiophen-2-yl)cyclohepta-1,4,6-trien-1-amine?
7-(5-methyl-2,3-dihydrothiophen-2-yl)cyclohepta-1,4,6-trien-1-amine has a molecular weight of 205.33 g/mol, XLogP of 3.12, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-methyl-2,3-dihydrothiophen-2-yl)cyclohepta-1,4,6-trien-1-amine is sourced from PubChem (CID 155032373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).