(3aE,7Z)-2-methyl-5,6-dihydrothieno[2,3-b]azocine

C10H11NS — CID 174079837

IUPAC(3aE,7Z)-2-methyl-5,6-dihydrothieno[2,3-b]azocine
SMILESCc1cc2/c(s1)=N\C=C/CC/C=2
InChIInChI=1S/C10H11NS/c1-8-7-9-5-3-2-4-6-11-10(9)12-8/h4-7H,2-3H2,1H3/b6-4-,9-5-,11-10+
InChIKeyHPYSFURAUDCBQK-FXWHYSKNSA-N
MW177.27 g/mol
LogP1.76
Rot. Bonds

About (3aE,7Z)-2-methyl-5,6-dihydrothieno[2,3-b]azocine

(3aE,7Z)-2-methyl-5,6-dihydrothieno[2,3-b]azocine (PubChem CID 174079837) has the molecular formula C10H11NS and a molecular weight of 177.27 g/mol. Its IUPAC name is (3aE,7Z)-2-methyl-5,6-dihydrothieno[2,3-b]azocine.

Molecular Properties

Compound Name(3aE,7Z)-2-methyl-5,6-dihydrothieno[2,3-b]azocine
PubChem CID174079837
Molecular FormulaC10H11NS
Molecular Weight177.27 g/mol
Exact Mass177.06
IUPAC Name(3aE,7Z)-2-methyl-5,6-dihydrothieno[2,3-b]azocine
SMILESCc1cc2/c(s1)=N\C=C/CC/C=2
InChIInChI=1S/C10H11NS/c1-8-7-9-5-3-2-4-6-11-10(9)12-8/h4-7H,2-3H2,1H3/b6-4-,9-5-,11-10+
InChIKeyHPYSFURAUDCBQK-FXWHYSKNSA-N
XLogP1.76
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aE,7Z)-2-methyl-5,6-dihydrothieno[2,3-b]azocine?
The IUPAC name of (3aE,7Z)-2-methyl-5,6-dihydrothieno[2,3-b]azocine (CID 174079837) is (3aE,7Z)-2-methyl-5,6-dihydrothieno[2,3-b]azocine.
What is the SMILES notation for (3aE,7Z)-2-methyl-5,6-dihydrothieno[2,3-b]azocine?
The canonical SMILES for (3aE,7Z)-2-methyl-5,6-dihydrothieno[2,3-b]azocine is Cc1cc2/c(s1)=N\C=C/CC/C=2.
What is the InChIKey of (3aE,7Z)-2-methyl-5,6-dihydrothieno[2,3-b]azocine?
The InChIKey is HPYSFURAUDCBQK-FXWHYSKNSA-N. The full InChI is InChI=1S/C10H11NS/c1-8-7-9-5-3-2-4-6-11-10(9)12-8/h4-7H,2-3H2,1H3/b6-4-,9-5-,11-10+.
What are the key properties of (3aE,7Z)-2-methyl-5,6-dihydrothieno[2,3-b]azocine?
(3aE,7Z)-2-methyl-5,6-dihydrothieno[2,3-b]azocine has a molecular weight of 177.27 g/mol, XLogP of 1.76, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aE,7Z)-2-methyl-5,6-dihydrothieno[2,3-b]azocine is sourced from PubChem (CID 174079837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).