1,3,4,5-tetrahydrothiopyrano[4,3-b]indole-8-carboxylic acid

C12H11NO2S — CID 755947

IUPAC1,3,4,5-tetrahydrothiopyrano[4,3-b]indole-8-carboxylic acid
SMILESO=C(O)c1ccc2[nH]c3c(c2c1)CSCC3
InChIInChI=1S/C12H11NO2S/c14-12(15)7-1-2-10-8(5-7)9-6-16-4-3-11(9)13-10/h1-2,5,13H,3-4,6H2,(H,14,15)
InChIKeyKWLCAPKPQWXVPQ-UHFFFAOYSA-N
MW233.29 g/mol
LogP2.66
Rot. Bonds1

About 1,3,4,5-tetrahydrothiopyrano[4,3-b]indole-8-carboxylic acid

1,3,4,5-tetrahydrothiopyrano[4,3-b]indole-8-carboxylic acid (PubChem CID 755947) has the molecular formula C12H11NO2S and a molecular weight of 233.29 g/mol. Its IUPAC name is 1,3,4,5-tetrahydrothiopyrano[4,3-b]indole-8-carboxylic acid.

Molecular Properties

Compound Name1,3,4,5-tetrahydrothiopyrano[4,3-b]indole-8-carboxylic acid
PubChem CID755947
Molecular FormulaC12H11NO2S
Molecular Weight233.29 g/mol
Exact Mass233.05
IUPAC Name1,3,4,5-tetrahydrothiopyrano[4,3-b]indole-8-carboxylic acid
SMILESO=C(O)c1ccc2[nH]c3c(c2c1)CSCC3
InChIInChI=1S/C12H11NO2S/c14-12(15)7-1-2-10-8(5-7)9-6-16-4-3-11(9)13-10/h1-2,5,13H,3-4,6H2,(H,14,15)
InChIKeyKWLCAPKPQWXVPQ-UHFFFAOYSA-N
XLogP2.66
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,4,5-tetrahydrothiopyrano[4,3-b]indole-8-carboxylic acid?
The IUPAC name of 1,3,4,5-tetrahydrothiopyrano[4,3-b]indole-8-carboxylic acid (CID 755947) is 1,3,4,5-tetrahydrothiopyrano[4,3-b]indole-8-carboxylic acid.
What is the SMILES notation for 1,3,4,5-tetrahydrothiopyrano[4,3-b]indole-8-carboxylic acid?
The canonical SMILES for 1,3,4,5-tetrahydrothiopyrano[4,3-b]indole-8-carboxylic acid is O=C(O)c1ccc2[nH]c3c(c2c1)CSCC3.
What is the InChIKey of 1,3,4,5-tetrahydrothiopyrano[4,3-b]indole-8-carboxylic acid?
The InChIKey is KWLCAPKPQWXVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2S/c14-12(15)7-1-2-10-8(5-7)9-6-16-4-3-11(9)13-10/h1-2,5,13H,3-4,6H2,(H,14,15).
What are the key properties of 1,3,4,5-tetrahydrothiopyrano[4,3-b]indole-8-carboxylic acid?
1,3,4,5-tetrahydrothiopyrano[4,3-b]indole-8-carboxylic acid has a molecular weight of 233.29 g/mol, XLogP of 2.66, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,5-tetrahydrothiopyrano[4,3-b]indole-8-carboxylic acid is sourced from PubChem (CID 755947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).