3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-dien-4-amine

C10H13NS — CID 118351265

IUPAC3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-dien-4-amine
SMILESNc1cc2c(s1)C1CCC2CC1
InChIInChI=1S/C10H13NS/c11-9-5-8-6-1-3-7(4-2-6)10(8)12-9/h5-7H,1-4,11H2
InChIKeyKDHPRKAICSAMHJ-UHFFFAOYSA-N
MW179.29 g/mol
LogP3.09
Rot. Bonds

About 3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-dien-4-amine

3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-dien-4-amine (PubChem CID 118351265) has the molecular formula C10H13NS and a molecular weight of 179.29 g/mol. Its IUPAC name is 3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-dien-4-amine.

Molecular Properties

Compound Name3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-dien-4-amine
PubChem CID118351265
Molecular FormulaC10H13NS
Molecular Weight179.29 g/mol
Exact Mass179.08
IUPAC Name3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-dien-4-amine
SMILESNc1cc2c(s1)C1CCC2CC1
InChIInChI=1S/C10H13NS/c11-9-5-8-6-1-3-7(4-2-6)10(8)12-9/h5-7H,1-4,11H2
InChIKeyKDHPRKAICSAMHJ-UHFFFAOYSA-N
XLogP3.09
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.29
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-dien-4-amine?
The IUPAC name of 3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-dien-4-amine (CID 118351265) is 3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-dien-4-amine.
What is the SMILES notation for 3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-dien-4-amine?
The canonical SMILES for 3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-dien-4-amine is Nc1cc2c(s1)C1CCC2CC1.
What is the InChIKey of 3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-dien-4-amine?
The InChIKey is KDHPRKAICSAMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NS/c11-9-5-8-6-1-3-7(4-2-6)10(8)12-9/h5-7H,1-4,11H2.
What are the key properties of 3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-dien-4-amine?
3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-dien-4-amine has a molecular weight of 179.29 g/mol, XLogP of 3.09, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-dien-4-amine is sourced from PubChem (CID 118351265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).