3,4,5,9-tetrahydrothiopyrano[3,4-b]indole

C11H11NS — CID 154260779

IUPAC3,4,5,9-tetrahydrothiopyrano[3,4-b]indole
SMILESC1=CCc2c3c([nH]c2=C1)=CSCC3
InChIInChI=1S/C11H11NS/c1-2-4-10-8(3-1)9-5-6-13-7-11(9)12-10/h1-2,4,7,12H,3,5-6H2
InChIKeyHTAKMACQLAQHME-UHFFFAOYSA-N
MW189.28 g/mol
LogP0.93
Rot. Bonds

About 3,4,5,9-tetrahydrothiopyrano[3,4-b]indole

3,4,5,9-tetrahydrothiopyrano[3,4-b]indole (PubChem CID 154260779) has the molecular formula C11H11NS and a molecular weight of 189.28 g/mol. Its IUPAC name is 3,4,5,9-tetrahydrothiopyrano[3,4-b]indole.

Molecular Properties

Compound Name3,4,5,9-tetrahydrothiopyrano[3,4-b]indole
PubChem CID154260779
Molecular FormulaC11H11NS
Molecular Weight189.28 g/mol
Exact Mass189.06
IUPAC Name3,4,5,9-tetrahydrothiopyrano[3,4-b]indole
SMILESC1=CCc2c3c([nH]c2=C1)=CSCC3
InChIInChI=1S/C11H11NS/c1-2-4-10-8(3-1)9-5-6-13-7-11(9)12-10/h1-2,4,7,12H,3,5-6H2
InChIKeyHTAKMACQLAQHME-UHFFFAOYSA-N
XLogP0.93
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,4,5,9-tetrahydrothiopyrano[3,4-b]indole?
The IUPAC name of 3,4,5,9-tetrahydrothiopyrano[3,4-b]indole (CID 154260779) is 3,4,5,9-tetrahydrothiopyrano[3,4-b]indole.
What is the SMILES notation for 3,4,5,9-tetrahydrothiopyrano[3,4-b]indole?
The canonical SMILES for 3,4,5,9-tetrahydrothiopyrano[3,4-b]indole is C1=CCc2c3c([nH]c2=C1)=CSCC3.
What is the InChIKey of 3,4,5,9-tetrahydrothiopyrano[3,4-b]indole?
The InChIKey is HTAKMACQLAQHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NS/c1-2-4-10-8(3-1)9-5-6-13-7-11(9)12-10/h1-2,4,7,12H,3,5-6H2.
What are the key properties of 3,4,5,9-tetrahydrothiopyrano[3,4-b]indole?
3,4,5,9-tetrahydrothiopyrano[3,4-b]indole has a molecular weight of 189.28 g/mol, XLogP of 0.93, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,9-tetrahydrothiopyrano[3,4-b]indole is sourced from PubChem (CID 154260779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).