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

Name: 6-methyl-3a,4,7,7a-tetrahydro-[1,3]oxathiolo[4,5-c]pyridine — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₇H₁₁NOS — CID 91493013

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 Name	6-methyl-3a,4,7,7a-tetrahydro-[1,3]oxathiolo[4,5-c]pyridine
PubChem CID	91493013
Molecular Formula	C₇H₁₁NOS
Molecular Weight	157.24 g/mol
Exact Mass	157.06
IUPAC Name	6-methyl-3a,4,7,7a-tetrahydro-[1,3]oxathiolo[4,5-c]pyridine
SMILES	CC1=NCC2SCOC2C1
InChI	InChI=1S/C7H11NOS/c1-5-2-6-7(3-8-5)10-4-9-6/h6-7H,2-4H2,1H3
InChIKey	COANITKXHYVTAU-UHFFFAOYSA-N
XLogP	1.31
TPSA	21.59 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds
Heavy Atoms	10
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	157.24
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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).

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Sources

PubChem CID 91493013 — identifiers, structure, computed properties (public domain)

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