6-methyl-3a,4,7,7a-tetrahydro-[1,3]oxathiolo[4,5-c]pyridine

C7H11NOS — CID 91493013

IUPAC6-methyl-3a,4,7,7a-tetrahydro-[1,3]oxathiolo[4,5-c]pyridine
SMILESCC1=NCC2SCOC2C1
InChIInChI=1S/C7H11NOS/c1-5-2-6-7(3-8-5)10-4-9-6/h6-7H,2-4H2,1H3
InChIKeyCOANITKXHYVTAU-UHFFFAOYSA-N
MW157.24 g/mol
LogP1.31
Rot. Bonds

About 6-methyl-3a,4,7,7a-tetrahydro-[1,3]oxathiolo[4,5-c]pyridine

6-methyl-3a,4,7,7a-tetrahydro-[1,3]oxathiolo[4,5-c]pyridine (PubChem CID 91493013) has the molecular formula C7H11NOS and a molecular weight of 157.24 g/mol. Its IUPAC name is 6-methyl-3a,4,7,7a-tetrahydro-[1,3]oxathiolo[4,5-c]pyridine.

Molecular Properties

Compound Name6-methyl-3a,4,7,7a-tetrahydro-[1,3]oxathiolo[4,5-c]pyridine
PubChem CID91493013
Molecular FormulaC7H11NOS
Molecular Weight157.24 g/mol
Exact Mass157.06
IUPAC Name6-methyl-3a,4,7,7a-tetrahydro-[1,3]oxathiolo[4,5-c]pyridine
SMILESCC1=NCC2SCOC2C1
InChIInChI=1S/C7H11NOS/c1-5-2-6-7(3-8-5)10-4-9-6/h6-7H,2-4H2,1H3
InChIKeyCOANITKXHYVTAU-UHFFFAOYSA-N
XLogP1.31
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.24
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3a,4,7,7a-tetrahydro-[1,3]oxathiolo[4,5-c]pyridine?
The IUPAC name of 6-methyl-3a,4,7,7a-tetrahydro-[1,3]oxathiolo[4,5-c]pyridine (CID 91493013) is 6-methyl-3a,4,7,7a-tetrahydro-[1,3]oxathiolo[4,5-c]pyridine.
What is the SMILES notation for 6-methyl-3a,4,7,7a-tetrahydro-[1,3]oxathiolo[4,5-c]pyridine?
The canonical SMILES for 6-methyl-3a,4,7,7a-tetrahydro-[1,3]oxathiolo[4,5-c]pyridine is CC1=NCC2SCOC2C1.
What is the InChIKey of 6-methyl-3a,4,7,7a-tetrahydro-[1,3]oxathiolo[4,5-c]pyridine?
The InChIKey is COANITKXHYVTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NOS/c1-5-2-6-7(3-8-5)10-4-9-6/h6-7H,2-4H2,1H3.
What are the key properties of 6-methyl-3a,4,7,7a-tetrahydro-[1,3]oxathiolo[4,5-c]pyridine?
6-methyl-3a,4,7,7a-tetrahydro-[1,3]oxathiolo[4,5-c]pyridine has a molecular weight of 157.24 g/mol, XLogP of 1.31, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3a,4,7,7a-tetrahydro-[1,3]oxathiolo[4,5-c]pyridine is sourced from PubChem (CID 91493013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).