oxalic acid;N-(2,3,4,9-tetrahydrothiopyrano[2,3-b]indol-4-ylmethyl)butan-1-amine

C18H24N2O4S — CID 24846956

IUPACoxalic acid;N-(2,3,4,9-tetrahydrothiopyrano[2,3-b]indol-4-ylmethyl)butan-1-amine
SMILESCCCCNCC1CCSc2[nH]c3ccccc3c21.O=C(O)C(=O)O
InChIInChI=1S/C16H22N2S.C2H2O4/c1-2-3-9-17-11-12-8-10-19-16-15(12)13-6-4-5-7-14(13)18-16;3-1(4)2(5)6/h4-7,12,17-18H,2-3,8-11H2,1H3;(H,3,4)(H,5,6)
InChIKeyMMVWFNYTGIMZQF-UHFFFAOYSA-N
MW364.47 g/mol
LogP3.29
Rot. Bonds5

About oxalic acid;N-(2,3,4,9-tetrahydrothiopyrano[2,3-b]indol-4-ylmethyl)butan-1-amine

oxalic acid;N-(2,3,4,9-tetrahydrothiopyrano[2,3-b]indol-4-ylmethyl)butan-1-amine (PubChem CID 24846956) has the molecular formula C18H24N2O4S and a molecular weight of 364.47 g/mol. Its IUPAC name is oxalic acid;N-(2,3,4,9-tetrahydrothiopyrano[2,3-b]indol-4-ylmethyl)butan-1-amine.

Molecular Properties

Compound Nameoxalic acid;N-(2,3,4,9-tetrahydrothiopyrano[2,3-b]indol-4-ylmethyl)butan-1-amine
PubChem CID24846956
Molecular FormulaC18H24N2O4S
Molecular Weight364.47 g/mol
Exact Mass364.15
IUPAC Nameoxalic acid;N-(2,3,4,9-tetrahydrothiopyrano[2,3-b]indol-4-ylmethyl)butan-1-amine
SMILESCCCCNCC1CCSc2[nH]c3ccccc3c21.O=C(O)C(=O)O
InChIInChI=1S/C16H22N2S.C2H2O4/c1-2-3-9-17-11-12-8-10-19-16-15(12)13-6-4-5-7-14(13)18-16;3-1(4)2(5)6/h4-7,12,17-18H,2-3,8-11H2,1H3;(H,3,4)(H,5,6)
InChIKeyMMVWFNYTGIMZQF-UHFFFAOYSA-N
XLogP3.29
TPSA102.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxalic acid;N-(2,3,4,9-tetrahydrothiopyrano[2,3-b]indol-4-ylmethyl)butan-1-amine?
The IUPAC name of oxalic acid;N-(2,3,4,9-tetrahydrothiopyrano[2,3-b]indol-4-ylmethyl)butan-1-amine (CID 24846956) is oxalic acid;N-(2,3,4,9-tetrahydrothiopyrano[2,3-b]indol-4-ylmethyl)butan-1-amine.
What is the SMILES notation for oxalic acid;N-(2,3,4,9-tetrahydrothiopyrano[2,3-b]indol-4-ylmethyl)butan-1-amine?
The canonical SMILES for oxalic acid;N-(2,3,4,9-tetrahydrothiopyrano[2,3-b]indol-4-ylmethyl)butan-1-amine is CCCCNCC1CCSc2[nH]c3ccccc3c21.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;N-(2,3,4,9-tetrahydrothiopyrano[2,3-b]indol-4-ylmethyl)butan-1-amine?
The InChIKey is MMVWFNYTGIMZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2S.C2H2O4/c1-2-3-9-17-11-12-8-10-19-16-15(12)13-6-4-5-7-14(13)18-16;3-1(4)2(5)6/h4-7,12,17-18H,2-3,8-11H2,1H3;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;N-(2,3,4,9-tetrahydrothiopyrano[2,3-b]indol-4-ylmethyl)butan-1-amine?
oxalic acid;N-(2,3,4,9-tetrahydrothiopyrano[2,3-b]indol-4-ylmethyl)butan-1-amine has a molecular weight of 364.47 g/mol, XLogP of 3.29, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;N-(2,3,4,9-tetrahydrothiopyrano[2,3-b]indol-4-ylmethyl)butan-1-amine is sourced from PubChem (CID 24846956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).