3a,4,7a-trimethyl-1,2,3,4,6,7-hexahydrothiopyrano[4,3-b]pyrrole

C10H19NS — CID 170181368

IUPAC3a,4,7a-trimethyl-1,2,3,4,6,7-hexahydrothiopyrano[4,3-b]pyrrole
SMILESCC1SCCC2(C)NCCC12C
InChIInChI=1S/C10H19NS/c1-8-9(2)4-6-11-10(9,3)5-7-12-8/h8,11H,4-7H2,1-3H3
InChIKeyONKLUHRDTMVXDK-UHFFFAOYSA-N
MW185.34 g/mol
LogP2.27
Rot. Bonds

About 3a,4,7a-trimethyl-1,2,3,4,6,7-hexahydrothiopyrano[4,3-b]pyrrole

3a,4,7a-trimethyl-1,2,3,4,6,7-hexahydrothiopyrano[4,3-b]pyrrole (PubChem CID 170181368) has the molecular formula C10H19NS and a molecular weight of 185.34 g/mol. Its IUPAC name is 3a,4,7a-trimethyl-1,2,3,4,6,7-hexahydrothiopyrano[4,3-b]pyrrole.

Molecular Properties

Compound Name3a,4,7a-trimethyl-1,2,3,4,6,7-hexahydrothiopyrano[4,3-b]pyrrole
PubChem CID170181368
Molecular FormulaC10H19NS
Molecular Weight185.34 g/mol
Exact Mass185.12
IUPAC Name3a,4,7a-trimethyl-1,2,3,4,6,7-hexahydrothiopyrano[4,3-b]pyrrole
SMILESCC1SCCC2(C)NCCC12C
InChIInChI=1S/C10H19NS/c1-8-9(2)4-6-11-10(9,3)5-7-12-8/h8,11H,4-7H2,1-3H3
InChIKeyONKLUHRDTMVXDK-UHFFFAOYSA-N
XLogP2.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.34
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3a,4,7a-trimethyl-1,2,3,4,6,7-hexahydrothiopyrano[4,3-b]pyrrole?
The IUPAC name of 3a,4,7a-trimethyl-1,2,3,4,6,7-hexahydrothiopyrano[4,3-b]pyrrole (CID 170181368) is 3a,4,7a-trimethyl-1,2,3,4,6,7-hexahydrothiopyrano[4,3-b]pyrrole.
What is the SMILES notation for 3a,4,7a-trimethyl-1,2,3,4,6,7-hexahydrothiopyrano[4,3-b]pyrrole?
The canonical SMILES for 3a,4,7a-trimethyl-1,2,3,4,6,7-hexahydrothiopyrano[4,3-b]pyrrole is CC1SCCC2(C)NCCC12C.
What is the InChIKey of 3a,4,7a-trimethyl-1,2,3,4,6,7-hexahydrothiopyrano[4,3-b]pyrrole?
The InChIKey is ONKLUHRDTMVXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NS/c1-8-9(2)4-6-11-10(9,3)5-7-12-8/h8,11H,4-7H2,1-3H3.
What are the key properties of 3a,4,7a-trimethyl-1,2,3,4,6,7-hexahydrothiopyrano[4,3-b]pyrrole?
3a,4,7a-trimethyl-1,2,3,4,6,7-hexahydrothiopyrano[4,3-b]pyrrole has a molecular weight of 185.34 g/mol, XLogP of 2.27, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,4,7a-trimethyl-1,2,3,4,6,7-hexahydrothiopyrano[4,3-b]pyrrole is sourced from PubChem (CID 170181368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).