4,4a,4b,8a,9,9a-hexahydrothiopyrano[2,3-b]indole

C11H13NS — CID 19826199

IUPAC4,4a,4b,8a,9,9a-hexahydrothiopyrano[2,3-b]indole
SMILESC1=CC2NC3SC=CCC3C2C=C1
InChIInChI=1S/C11H13NS/c1-2-6-10-8(4-1)9-5-3-7-13-11(9)12-10/h1-4,6-12H,5H2
InChIKeyKZLBXKQMXBKZGJ-UHFFFAOYSA-N
MW191.30 g/mol
LogP2.29
Rot. Bonds

About 4,4a,4b,8a,9,9a-hexahydrothiopyrano[2,3-b]indole

4,4a,4b,8a,9,9a-hexahydrothiopyrano[2,3-b]indole (PubChem CID 19826199) has the molecular formula C11H13NS and a molecular weight of 191.30 g/mol. Its IUPAC name is 4,4a,4b,8a,9,9a-hexahydrothiopyrano[2,3-b]indole.

Molecular Properties

Compound Name4,4a,4b,8a,9,9a-hexahydrothiopyrano[2,3-b]indole
PubChem CID19826199
Molecular FormulaC11H13NS
Molecular Weight191.30 g/mol
Exact Mass191.08
IUPAC Name4,4a,4b,8a,9,9a-hexahydrothiopyrano[2,3-b]indole
SMILESC1=CC2NC3SC=CCC3C2C=C1
InChIInChI=1S/C11H13NS/c1-2-6-10-8(4-1)9-5-3-7-13-11(9)12-10/h1-4,6-12H,5H2
InChIKeyKZLBXKQMXBKZGJ-UHFFFAOYSA-N
XLogP2.29
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4a,4b,8a,9,9a-hexahydrothiopyrano[2,3-b]indole?
The IUPAC name of 4,4a,4b,8a,9,9a-hexahydrothiopyrano[2,3-b]indole (CID 19826199) is 4,4a,4b,8a,9,9a-hexahydrothiopyrano[2,3-b]indole.
What is the SMILES notation for 4,4a,4b,8a,9,9a-hexahydrothiopyrano[2,3-b]indole?
The canonical SMILES for 4,4a,4b,8a,9,9a-hexahydrothiopyrano[2,3-b]indole is C1=CC2NC3SC=CCC3C2C=C1.
What is the InChIKey of 4,4a,4b,8a,9,9a-hexahydrothiopyrano[2,3-b]indole?
The InChIKey is KZLBXKQMXBKZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NS/c1-2-6-10-8(4-1)9-5-3-7-13-11(9)12-10/h1-4,6-12H,5H2.
What are the key properties of 4,4a,4b,8a,9,9a-hexahydrothiopyrano[2,3-b]indole?
4,4a,4b,8a,9,9a-hexahydrothiopyrano[2,3-b]indole has a molecular weight of 191.30 g/mol, XLogP of 2.29, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4a,4b,8a,9,9a-hexahydrothiopyrano[2,3-b]indole is sourced from PubChem (CID 19826199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).