decyl (3S)-3-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate

C23H34N2OS2 — CID 13392983

IUPACdecyl (3S)-3-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate
SMILESCCCCCCCCCCSC(=S)N1Cc2[nH]c3ccccc3c2C[C@H]1CO
InChIInChI=1S/C23H34N2OS2/c1-2-3-4-5-6-7-8-11-14-28-23(27)25-16-22-20(15-18(25)17-26)19-12-9-10-13-21(19)24-22/h9-10,12-13,18,24,26H,2-8,11,14-17H2,1H3/t18-/m0/s1
InChIKeySNCWGAKTFJSMEQ-SFHVURJKSA-N
MW418.67 g/mol
LogP6.05
Rot. Bonds10

About decyl (3S)-3-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate

decyl (3S)-3-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate (PubChem CID 13392983) has the molecular formula C23H34N2OS2 and a molecular weight of 418.67 g/mol. Its IUPAC name is decyl (3S)-3-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate.

Molecular Properties

Compound Namedecyl (3S)-3-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate
PubChem CID13392983
Molecular FormulaC23H34N2OS2
Molecular Weight418.67 g/mol
Exact Mass418.21
IUPAC Namedecyl (3S)-3-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate
SMILESCCCCCCCCCCSC(=S)N1Cc2[nH]c3ccccc3c2C[C@H]1CO
InChIInChI=1S/C23H34N2OS2/c1-2-3-4-5-6-7-8-11-14-28-23(27)25-16-22-20(15-18(25)17-26)19-12-9-10-13-21(19)24-22/h9-10,12-13,18,24,26H,2-8,11,14-17H2,1H3/t18-/m0/s1
InChIKeySNCWGAKTFJSMEQ-SFHVURJKSA-N
XLogP6.05
TPSA39.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.67
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of decyl (3S)-3-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate?
The IUPAC name of decyl (3S)-3-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate (CID 13392983) is decyl (3S)-3-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate.
What is the SMILES notation for decyl (3S)-3-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate?
The canonical SMILES for decyl (3S)-3-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate is CCCCCCCCCCSC(=S)N1Cc2[nH]c3ccccc3c2C[C@H]1CO.
What is the InChIKey of decyl (3S)-3-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate?
The InChIKey is SNCWGAKTFJSMEQ-SFHVURJKSA-N. The full InChI is InChI=1S/C23H34N2OS2/c1-2-3-4-5-6-7-8-11-14-28-23(27)25-16-22-20(15-18(25)17-26)19-12-9-10-13-21(19)24-22/h9-10,12-13,18,24,26H,2-8,11,14-17H2,1H3/t18-/m0/s1.
What are the key properties of decyl (3S)-3-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate?
decyl (3S)-3-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate has a molecular weight of 418.67 g/mol, XLogP of 6.05, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decyl (3S)-3-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate is sourced from PubChem (CID 13392983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).