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

C19H26N2OS2 — CID 13392981

IUPAChexyl (3S)-3-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate
SMILESCCCCCCSC(=S)N1Cc2[nH]c3ccccc3c2C[C@H]1CO
InChIInChI=1S/C19H26N2OS2/c1-2-3-4-7-10-24-19(23)21-12-18-16(11-14(21)13-22)15-8-5-6-9-17(15)20-18/h5-6,8-9,14,20,22H,2-4,7,10-13H2,1H3/t14-/m0/s1
InChIKeyABKOWTHJRLJHKE-AWEZNQCLSA-N
MW362.56 g/mol
LogP4.49
Rot. Bonds6

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

hexyl (3S)-3-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate (PubChem CID 13392981) has the molecular formula C19H26N2OS2 and a molecular weight of 362.56 g/mol. Its IUPAC name is hexyl (3S)-3-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate.

Molecular Properties

Compound Namehexyl (3S)-3-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate
PubChem CID13392981
Molecular FormulaC19H26N2OS2
Molecular Weight362.56 g/mol
Exact Mass362.15
IUPAC Namehexyl (3S)-3-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate
SMILESCCCCCCSC(=S)N1Cc2[nH]c3ccccc3c2C[C@H]1CO
InChIInChI=1S/C19H26N2OS2/c1-2-3-4-7-10-24-19(23)21-12-18-16(11-14(21)13-22)15-8-5-6-9-17(15)20-18/h5-6,8-9,14,20,22H,2-4,7,10-13H2,1H3/t14-/m0/s1
InChIKeyABKOWTHJRLJHKE-AWEZNQCLSA-N
XLogP4.49
TPSA39.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.56
LogP ≤ 54.49
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 hexyl (3S)-3-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate?
The IUPAC name of hexyl (3S)-3-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate (CID 13392981) is hexyl (3S)-3-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate.
What is the SMILES notation for hexyl (3S)-3-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate?
The canonical SMILES for hexyl (3S)-3-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate is CCCCCCSC(=S)N1Cc2[nH]c3ccccc3c2C[C@H]1CO.
What is the InChIKey of hexyl (3S)-3-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate?
The InChIKey is ABKOWTHJRLJHKE-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H26N2OS2/c1-2-3-4-7-10-24-19(23)21-12-18-16(11-14(21)13-22)15-8-5-6-9-17(15)20-18/h5-6,8-9,14,20,22H,2-4,7,10-13H2,1H3/t14-/m0/s1.
What are the key properties of hexyl (3S)-3-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate?
hexyl (3S)-3-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate has a molecular weight of 362.56 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl (3S)-3-(hydroxymethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbodithioate is sourced from PubChem (CID 13392981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).