4-hydroxy-4,5,6,7-tetrahydrothieno[2,3-c]azepin-8-one

C8H9NO2S — CID 134611913

IUPAC4-hydroxy-4,5,6,7-tetrahydrothieno[2,3-c]azepin-8-one
SMILESO=C1NCCC(O)c2ccsc21
InChIInChI=1S/C8H9NO2S/c10-6-1-3-9-8(11)7-5(6)2-4-12-7/h2,4,6,10H,1,3H2,(H,9,11)
InChIKeyWCZALYZRJFCJLB-UHFFFAOYSA-N
MW183.23 g/mol
LogP0.92
Rot. Bonds

About 4-hydroxy-4,5,6,7-tetrahydrothieno[2,3-c]azepin-8-one

4-hydroxy-4,5,6,7-tetrahydrothieno[2,3-c]azepin-8-one (PubChem CID 134611913) has the molecular formula C8H9NO2S and a molecular weight of 183.23 g/mol. Its IUPAC name is 4-hydroxy-4,5,6,7-tetrahydrothieno[2,3-c]azepin-8-one.

Molecular Properties

Compound Name4-hydroxy-4,5,6,7-tetrahydrothieno[2,3-c]azepin-8-one
PubChem CID134611913
Molecular FormulaC8H9NO2S
Molecular Weight183.23 g/mol
Exact Mass183.04
IUPAC Name4-hydroxy-4,5,6,7-tetrahydrothieno[2,3-c]azepin-8-one
SMILESO=C1NCCC(O)c2ccsc21
InChIInChI=1S/C8H9NO2S/c10-6-1-3-9-8(11)7-5(6)2-4-12-7/h2,4,6,10H,1,3H2,(H,9,11)
InChIKeyWCZALYZRJFCJLB-UHFFFAOYSA-N
XLogP0.92
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4,5,6,7-tetrahydrothieno[2,3-c]azepin-8-one?
The IUPAC name of 4-hydroxy-4,5,6,7-tetrahydrothieno[2,3-c]azepin-8-one (CID 134611913) is 4-hydroxy-4,5,6,7-tetrahydrothieno[2,3-c]azepin-8-one.
What is the SMILES notation for 4-hydroxy-4,5,6,7-tetrahydrothieno[2,3-c]azepin-8-one?
The canonical SMILES for 4-hydroxy-4,5,6,7-tetrahydrothieno[2,3-c]azepin-8-one is O=C1NCCC(O)c2ccsc21.
What is the InChIKey of 4-hydroxy-4,5,6,7-tetrahydrothieno[2,3-c]azepin-8-one?
The InChIKey is WCZALYZRJFCJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2S/c10-6-1-3-9-8(11)7-5(6)2-4-12-7/h2,4,6,10H,1,3H2,(H,9,11).
What are the key properties of 4-hydroxy-4,5,6,7-tetrahydrothieno[2,3-c]azepin-8-one?
4-hydroxy-4,5,6,7-tetrahydrothieno[2,3-c]azepin-8-one has a molecular weight of 183.23 g/mol, XLogP of 0.92, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4,5,6,7-tetrahydrothieno[2,3-c]azepin-8-one is sourced from PubChem (CID 134611913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).