2-ethylsulfanylcyclohexa-1,5-dien-1-amine

C8H13NS — CID 89418179

IUPAC2-ethylsulfanylcyclohexa-1,5-dien-1-amine
SMILESCCSC1=C(N)C=CCC1
InChIInChI=1S/C8H13NS/c1-2-10-8-6-4-3-5-7(8)9/h3,5H,2,4,6,9H2,1H3
InChIKeyBQIHDIPZZBWOBG-UHFFFAOYSA-N
MW155.27 g/mol
LogP2.26
Rot. Bonds2

About 2-ethylsulfanylcyclohexa-1,5-dien-1-amine

2-ethylsulfanylcyclohexa-1,5-dien-1-amine (PubChem CID 89418179) has the molecular formula C8H13NS and a molecular weight of 155.27 g/mol. Its IUPAC name is 2-ethylsulfanylcyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name2-ethylsulfanylcyclohexa-1,5-dien-1-amine
PubChem CID89418179
Molecular FormulaC8H13NS
Molecular Weight155.27 g/mol
Exact Mass155.08
IUPAC Name2-ethylsulfanylcyclohexa-1,5-dien-1-amine
SMILESCCSC1=C(N)C=CCC1
InChIInChI=1S/C8H13NS/c1-2-10-8-6-4-3-5-7(8)9/h3,5H,2,4,6,9H2,1H3
InChIKeyBQIHDIPZZBWOBG-UHFFFAOYSA-N
XLogP2.26
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.27
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanylcyclohexa-1,5-dien-1-amine?
The IUPAC name of 2-ethylsulfanylcyclohexa-1,5-dien-1-amine (CID 89418179) is 2-ethylsulfanylcyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 2-ethylsulfanylcyclohexa-1,5-dien-1-amine?
The canonical SMILES for 2-ethylsulfanylcyclohexa-1,5-dien-1-amine is CCSC1=C(N)C=CCC1.
What is the InChIKey of 2-ethylsulfanylcyclohexa-1,5-dien-1-amine?
The InChIKey is BQIHDIPZZBWOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NS/c1-2-10-8-6-4-3-5-7(8)9/h3,5H,2,4,6,9H2,1H3.
What are the key properties of 2-ethylsulfanylcyclohexa-1,5-dien-1-amine?
2-ethylsulfanylcyclohexa-1,5-dien-1-amine has a molecular weight of 155.27 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanylcyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 89418179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).