6-ethylsulfanyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine

C13H19NS — CID 64614223

IUPAC6-ethylsulfanyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
SMILESCCSC1CCCc2ccccc2C1N
InChIInChI=1S/C13H19NS/c1-2-15-12-9-5-7-10-6-3-4-8-11(10)13(12)14/h3-4,6,8,12-13H,2,5,7,9,14H2,1H3
InChIKeyMJYOQZGVRXFCME-UHFFFAOYSA-N
MW221.37 g/mol
LogP3.14
Rot. Bonds2

About 6-ethylsulfanyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine

6-ethylsulfanyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (PubChem CID 64614223) has the molecular formula C13H19NS and a molecular weight of 221.37 g/mol. Its IUPAC name is 6-ethylsulfanyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine.

Molecular Properties

Compound Name6-ethylsulfanyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
PubChem CID64614223
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC Name6-ethylsulfanyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
SMILESCCSC1CCCc2ccccc2C1N
InChIInChI=1S/C13H19NS/c1-2-15-12-9-5-7-10-6-3-4-8-11(10)13(12)14/h3-4,6,8,12-13H,2,5,7,9,14H2,1H3
InChIKeyMJYOQZGVRXFCME-UHFFFAOYSA-N
XLogP3.14
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-ethylsulfanyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The IUPAC name of 6-ethylsulfanyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (CID 64614223) is 6-ethylsulfanyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine.
What is the SMILES notation for 6-ethylsulfanyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The canonical SMILES for 6-ethylsulfanyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine is CCSC1CCCc2ccccc2C1N.
What is the InChIKey of 6-ethylsulfanyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The InChIKey is MJYOQZGVRXFCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS/c1-2-15-12-9-5-7-10-6-3-4-8-11(10)13(12)14/h3-4,6,8,12-13H,2,5,7,9,14H2,1H3.
What are the key properties of 6-ethylsulfanyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
6-ethylsulfanyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine has a molecular weight of 221.37 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethylsulfanyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine is sourced from PubChem (CID 64614223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).