1-(6-fluoro-2,3,4,9-tetrahydrothiopyrano[2,3-b]indol-4-yl)-N-methylmethanamine;oxalic acid

C15H17FN2O4S — CID 3056114

IUPAC1-(6-fluoro-2,3,4,9-tetrahydrothiopyrano[2,3-b]indol-4-yl)-N-methylmethanamine;oxalic acid
SMILESCNCC1CCSc2[nH]c3ccc(F)cc3c21.O=C(O)C(=O)O
InChIInChI=1S/C13H15FN2S.C2H2O4/c1-15-7-8-4-5-17-13-12(8)10-6-9(14)2-3-11(10)16-13;3-1(4)2(5)6/h2-3,6,8,15-16H,4-5,7H2,1H3;(H,3,4)(H,5,6)
InChIKeyCCJBEMBUOHWYPH-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.26
Rot. Bonds2

About 1-(6-fluoro-2,3,4,9-tetrahydrothiopyrano[2,3-b]indol-4-yl)-N-methylmethanamine;oxalic acid

1-(6-fluoro-2,3,4,9-tetrahydrothiopyrano[2,3-b]indol-4-yl)-N-methylmethanamine;oxalic acid (PubChem CID 3056114) has the molecular formula C15H17FN2O4S and a molecular weight of 340.38 g/mol. Its IUPAC name is 1-(6-fluoro-2,3,4,9-tetrahydrothiopyrano[2,3-b]indol-4-yl)-N-methylmethanamine;oxalic acid.

Molecular Properties

Compound Name1-(6-fluoro-2,3,4,9-tetrahydrothiopyrano[2,3-b]indol-4-yl)-N-methylmethanamine;oxalic acid
PubChem CID3056114
Molecular FormulaC15H17FN2O4S
Molecular Weight340.38 g/mol
Exact Mass340.09
IUPAC Name1-(6-fluoro-2,3,4,9-tetrahydrothiopyrano[2,3-b]indol-4-yl)-N-methylmethanamine;oxalic acid
SMILESCNCC1CCSc2[nH]c3ccc(F)cc3c21.O=C(O)C(=O)O
InChIInChI=1S/C13H15FN2S.C2H2O4/c1-15-7-8-4-5-17-13-12(8)10-6-9(14)2-3-11(10)16-13;3-1(4)2(5)6/h2-3,6,8,15-16H,4-5,7H2,1H3;(H,3,4)(H,5,6)
InChIKeyCCJBEMBUOHWYPH-UHFFFAOYSA-N
XLogP2.26
TPSA102.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-fluoro-2,3,4,9-tetrahydrothiopyrano[2,3-b]indol-4-yl)-N-methylmethanamine;oxalic acid?
The IUPAC name of 1-(6-fluoro-2,3,4,9-tetrahydrothiopyrano[2,3-b]indol-4-yl)-N-methylmethanamine;oxalic acid (CID 3056114) is 1-(6-fluoro-2,3,4,9-tetrahydrothiopyrano[2,3-b]indol-4-yl)-N-methylmethanamine;oxalic acid.
What is the SMILES notation for 1-(6-fluoro-2,3,4,9-tetrahydrothiopyrano[2,3-b]indol-4-yl)-N-methylmethanamine;oxalic acid?
The canonical SMILES for 1-(6-fluoro-2,3,4,9-tetrahydrothiopyrano[2,3-b]indol-4-yl)-N-methylmethanamine;oxalic acid is CNCC1CCSc2[nH]c3ccc(F)cc3c21.O=C(O)C(=O)O.
What is the InChIKey of 1-(6-fluoro-2,3,4,9-tetrahydrothiopyrano[2,3-b]indol-4-yl)-N-methylmethanamine;oxalic acid?
The InChIKey is CCJBEMBUOHWYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2S.C2H2O4/c1-15-7-8-4-5-17-13-12(8)10-6-9(14)2-3-11(10)16-13;3-1(4)2(5)6/h2-3,6,8,15-16H,4-5,7H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-(6-fluoro-2,3,4,9-tetrahydrothiopyrano[2,3-b]indol-4-yl)-N-methylmethanamine;oxalic acid?
1-(6-fluoro-2,3,4,9-tetrahydrothiopyrano[2,3-b]indol-4-yl)-N-methylmethanamine;oxalic acid has a molecular weight of 340.38 g/mol, XLogP of 2.26, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-fluoro-2,3,4,9-tetrahydrothiopyrano[2,3-b]indol-4-yl)-N-methylmethanamine;oxalic acid is sourced from PubChem (CID 3056114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).