2,3,4,7-tetrahydro-[1,4]oxathiepino[2,3-c]pyrrole

C7H9NOS — CID 89067390

IUPAC2,3,4,7-tetrahydro-[1,4]oxathiepino[2,3-c]pyrrole
SMILESc1[nH]cc2c1OCCCS2
InChIInChI=1S/C7H9NOS/c1-2-9-6-4-8-5-7(6)10-3-1/h4-5,8H,1-3H2
InChIKeySTXOVDJCBAUAIX-UHFFFAOYSA-N
MW155.22 g/mol
LogP1.89
Rot. Bonds

About 2,3,4,7-tetrahydro-[1,4]oxathiepino[2,3-c]pyrrole

2,3,4,7-tetrahydro-[1,4]oxathiepino[2,3-c]pyrrole (PubChem CID 89067390) has the molecular formula C7H9NOS and a molecular weight of 155.22 g/mol. Its IUPAC name is 2,3,4,7-tetrahydro-[1,4]oxathiepino[2,3-c]pyrrole.

Molecular Properties

Compound Name2,3,4,7-tetrahydro-[1,4]oxathiepino[2,3-c]pyrrole
PubChem CID89067390
Molecular FormulaC7H9NOS
Molecular Weight155.22 g/mol
Exact Mass155.04
IUPAC Name2,3,4,7-tetrahydro-[1,4]oxathiepino[2,3-c]pyrrole
SMILESc1[nH]cc2c1OCCCS2
InChIInChI=1S/C7H9NOS/c1-2-9-6-4-8-5-7(6)10-3-1/h4-5,8H,1-3H2
InChIKeySTXOVDJCBAUAIX-UHFFFAOYSA-N
XLogP1.89
TPSA25.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.22
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,7-tetrahydro-[1,4]oxathiepino[2,3-c]pyrrole?
The IUPAC name of 2,3,4,7-tetrahydro-[1,4]oxathiepino[2,3-c]pyrrole (CID 89067390) is 2,3,4,7-tetrahydro-[1,4]oxathiepino[2,3-c]pyrrole.
What is the SMILES notation for 2,3,4,7-tetrahydro-[1,4]oxathiepino[2,3-c]pyrrole?
The canonical SMILES for 2,3,4,7-tetrahydro-[1,4]oxathiepino[2,3-c]pyrrole is c1[nH]cc2c1OCCCS2.
What is the InChIKey of 2,3,4,7-tetrahydro-[1,4]oxathiepino[2,3-c]pyrrole?
The InChIKey is STXOVDJCBAUAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NOS/c1-2-9-6-4-8-5-7(6)10-3-1/h4-5,8H,1-3H2.
What are the key properties of 2,3,4,7-tetrahydro-[1,4]oxathiepino[2,3-c]pyrrole?
2,3,4,7-tetrahydro-[1,4]oxathiepino[2,3-c]pyrrole has a molecular weight of 155.22 g/mol, XLogP of 1.89, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,7-tetrahydro-[1,4]oxathiepino[2,3-c]pyrrole is sourced from PubChem (CID 89067390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).