4,4a,5,5a,9a,9b-hexahydrothiopyrano[3,2-b]indole

C11H13NS — CID 19862173

IUPAC4,4a,5,5a,9a,9b-hexahydrothiopyrano[3,2-b]indole
SMILESC1=CC2NC3CC=CSC3C2C=C1
InChIInChI=1S/C11H13NS/c1-2-5-9-8(4-1)11-10(12-9)6-3-7-13-11/h1-5,7-12H,6H2
InChIKeyFXTSJFPPVDIDIO-UHFFFAOYSA-N
MW191.30 g/mol
LogP2.09
Rot. Bonds

About 4,4a,5,5a,9a,9b-hexahydrothiopyrano[3,2-b]indole

4,4a,5,5a,9a,9b-hexahydrothiopyrano[3,2-b]indole (PubChem CID 19862173) has the molecular formula C11H13NS and a molecular weight of 191.30 g/mol. Its IUPAC name is 4,4a,5,5a,9a,9b-hexahydrothiopyrano[3,2-b]indole.

Molecular Properties

Compound Name4,4a,5,5a,9a,9b-hexahydrothiopyrano[3,2-b]indole
PubChem CID19862173
Molecular FormulaC11H13NS
Molecular Weight191.30 g/mol
Exact Mass191.08
IUPAC Name4,4a,5,5a,9a,9b-hexahydrothiopyrano[3,2-b]indole
SMILESC1=CC2NC3CC=CSC3C2C=C1
InChIInChI=1S/C11H13NS/c1-2-5-9-8(4-1)11-10(12-9)6-3-7-13-11/h1-5,7-12H,6H2
InChIKeyFXTSJFPPVDIDIO-UHFFFAOYSA-N
XLogP2.09
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 ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4a,5,5a,9a,9b-hexahydrothiopyrano[3,2-b]indole?
The IUPAC name of 4,4a,5,5a,9a,9b-hexahydrothiopyrano[3,2-b]indole (CID 19862173) is 4,4a,5,5a,9a,9b-hexahydrothiopyrano[3,2-b]indole.
What is the SMILES notation for 4,4a,5,5a,9a,9b-hexahydrothiopyrano[3,2-b]indole?
The canonical SMILES for 4,4a,5,5a,9a,9b-hexahydrothiopyrano[3,2-b]indole is C1=CC2NC3CC=CSC3C2C=C1.
What is the InChIKey of 4,4a,5,5a,9a,9b-hexahydrothiopyrano[3,2-b]indole?
The InChIKey is FXTSJFPPVDIDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NS/c1-2-5-9-8(4-1)11-10(12-9)6-3-7-13-11/h1-5,7-12H,6H2.
What are the key properties of 4,4a,5,5a,9a,9b-hexahydrothiopyrano[3,2-b]indole?
4,4a,5,5a,9a,9b-hexahydrothiopyrano[3,2-b]indole has a molecular weight of 191.30 g/mol, XLogP of 2.09, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4a,5,5a,9a,9b-hexahydrothiopyrano[3,2-b]indole is sourced from PubChem (CID 19862173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).