(3S)-3-(methoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioic acid

C14H16N2OS2 — CID 88678040

IUPAC(3S)-3-(methoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioic acid
SMILESCOC[C@@H]1Cc2c([nH]c3ccccc23)CN1C(=S)S
InChIInChI=1S/C14H16N2OS2/c1-17-8-9-6-11-10-4-2-3-5-12(10)15-13(11)7-16(9)14(18)19/h2-5,9,15H,6-8H2,1H3,(H,18,19)/t9-/m0/s1
InChIKeyUOFFWMZRFPJTMU-VIFPVBQESA-N
MW292.43 g/mol
LogP2.76
Rot. Bonds2

About (3S)-3-(methoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioic acid

(3S)-3-(methoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioic acid (PubChem CID 88678040) has the molecular formula C14H16N2OS2 and a molecular weight of 292.43 g/mol. Its IUPAC name is (3S)-3-(methoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioic acid.

Molecular Properties

Compound Name(3S)-3-(methoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioic acid
PubChem CID88678040
Molecular FormulaC14H16N2OS2
Molecular Weight292.43 g/mol
Exact Mass292.07
IUPAC Name(3S)-3-(methoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioic acid
SMILESCOC[C@@H]1Cc2c([nH]c3ccccc23)CN1C(=S)S
InChIInChI=1S/C14H16N2OS2/c1-17-8-9-6-11-10-4-2-3-5-12(10)15-13(11)7-16(9)14(18)19/h2-5,9,15H,6-8H2,1H3,(H,18,19)/t9-/m0/s1
InChIKeyUOFFWMZRFPJTMU-VIFPVBQESA-N
XLogP2.76
TPSA28.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

carbanide;2-methanidyl-3-(methoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole;yttrium
CID 59190013
decyl (3S)-3-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate
CID 13392983
hexyl (3S)-3-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate
CID 13392981
(3S)-3-methoxy-2,3,4,9-tetrahydro-1H-carbazole
CID 124507658
benzyl (3R)-3-(2-hydroxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 13375570
methyl (3S)-2-(propan-2-ylcarbamoyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 57395527
(4-chlorophenyl)methyl (3R)-3-(2-hydroxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate
CID 13375551
2-O-tert-butyl 3-O-methyl 1,3,4,9-tetrahydropyrido[3,4-b]indole-2,3-dicarboxylate
CID 74324887
disodium;2-sulfidocarbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 88644242
(3R)-2-cyclobutyl-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 154987704
(3S)-2-(9H-fluoren-9-ylmethoxycarbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 7009906
(3R)-2-(9H-fluoren-9-ylmethoxycarbonyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 7020928

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(methoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioic acid?
The IUPAC name of (3S)-3-(methoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioic acid (CID 88678040) is (3S)-3-(methoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioic acid.
What is the SMILES notation for (3S)-3-(methoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioic acid?
The canonical SMILES for (3S)-3-(methoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioic acid is COC[C@@H]1Cc2c([nH]c3ccccc23)CN1C(=S)S.
What is the InChIKey of (3S)-3-(methoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioic acid?
The InChIKey is UOFFWMZRFPJTMU-VIFPVBQESA-N. The full InChI is InChI=1S/C14H16N2OS2/c1-17-8-9-6-11-10-4-2-3-5-12(10)15-13(11)7-16(9)14(18)19/h2-5,9,15H,6-8H2,1H3,(H,18,19)/t9-/m0/s1.
What are the key properties of (3S)-3-(methoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioic acid?
(3S)-3-(methoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioic acid has a molecular weight of 292.43 g/mol, XLogP of 2.76, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(methoxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioic acid is sourced from PubChem (CID 88678040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).