7-ethylsulfanylcyclohepta-1,4,6-trien-1-amine

C9H13NS — CID 142272223

IUPAC7-ethylsulfanylcyclohepta-1,4,6-trien-1-amine
SMILESCCSC1=CC=CCC=C1N
InChIInChI=1S/C9H13NS/c1-2-11-9-7-5-3-4-6-8(9)10/h3,5-7H,2,4,10H2,1H3
InChIKeyKMZBGSVTZDJFHZ-UHFFFAOYSA-N
MW167.28 g/mol
LogP2.43
Rot. Bonds2

About 7-ethylsulfanylcyclohepta-1,4,6-trien-1-amine

7-ethylsulfanylcyclohepta-1,4,6-trien-1-amine (PubChem CID 142272223) has the molecular formula C9H13NS and a molecular weight of 167.28 g/mol. Its IUPAC name is 7-ethylsulfanylcyclohepta-1,4,6-trien-1-amine.

Molecular Properties

Compound Name7-ethylsulfanylcyclohepta-1,4,6-trien-1-amine
PubChem CID142272223
Molecular FormulaC9H13NS
Molecular Weight167.28 g/mol
Exact Mass167.08
IUPAC Name7-ethylsulfanylcyclohepta-1,4,6-trien-1-amine
SMILESCCSC1=CC=CCC=C1N
InChIInChI=1S/C9H13NS/c1-2-11-9-7-5-3-4-6-8(9)10/h3,5-7H,2,4,10H2,1H3
InChIKeyKMZBGSVTZDJFHZ-UHFFFAOYSA-N
XLogP2.43
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.28
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-ethylsulfanylcyclohepta-1,4,6-trien-1-amine?
The IUPAC name of 7-ethylsulfanylcyclohepta-1,4,6-trien-1-amine (CID 142272223) is 7-ethylsulfanylcyclohepta-1,4,6-trien-1-amine.
What is the SMILES notation for 7-ethylsulfanylcyclohepta-1,4,6-trien-1-amine?
The canonical SMILES for 7-ethylsulfanylcyclohepta-1,4,6-trien-1-amine is CCSC1=CC=CCC=C1N.
What is the InChIKey of 7-ethylsulfanylcyclohepta-1,4,6-trien-1-amine?
The InChIKey is KMZBGSVTZDJFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS/c1-2-11-9-7-5-3-4-6-8(9)10/h3,5-7H,2,4,10H2,1H3.
What are the key properties of 7-ethylsulfanylcyclohepta-1,4,6-trien-1-amine?
7-ethylsulfanylcyclohepta-1,4,6-trien-1-amine has a molecular weight of 167.28 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethylsulfanylcyclohepta-1,4,6-trien-1-amine is sourced from PubChem (CID 142272223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).