9H-carbazole;methanedithioic acid

C13H11NS2 — CID 158299126

IUPAC9H-carbazole;methanedithioic acid
SMILESS=CS.c1ccc2c(c1)[nH]c1ccccc12
InChIInChI=1S/C12H9N.CH2S2/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;2-1-3/h1-8,13H;1H,(H,2,3)
InChIKeyGMHBAIWFGRLNBZ-UHFFFAOYSA-N
MW245.37 g/mol
LogP4.19
Rot. Bonds

About 9H-carbazole;methanedithioic acid

9H-carbazole;methanedithioic acid (PubChem CID 158299126) has the molecular formula C13H11NS2 and a molecular weight of 245.37 g/mol. Its IUPAC name is 9H-carbazole;methanedithioic acid.

Molecular Properties

Compound Name9H-carbazole;methanedithioic acid
PubChem CID158299126
Molecular FormulaC13H11NS2
Molecular Weight245.37 g/mol
Exact Mass245.03
IUPAC Name9H-carbazole;methanedithioic acid
SMILESS=CS.c1ccc2c(c1)[nH]c1ccccc12
InChIInChI=1S/C12H9N.CH2S2/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;2-1-3/h1-8,13H;1H,(H,2,3)
InChIKeyGMHBAIWFGRLNBZ-UHFFFAOYSA-N
XLogP4.19
TPSA15.79 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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bis(9H-carbazole);propane
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9H-carbazole;carbonic acid
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9H-carbazole-1-carbothialdehyde
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Frequently Asked Questions

What is the IUPAC name of 9H-carbazole;methanedithioic acid?
The IUPAC name of 9H-carbazole;methanedithioic acid (CID 158299126) is 9H-carbazole;methanedithioic acid.
What is the SMILES notation for 9H-carbazole;methanedithioic acid?
The canonical SMILES for 9H-carbazole;methanedithioic acid is S=CS.c1ccc2c(c1)[nH]c1ccccc12.
What is the InChIKey of 9H-carbazole;methanedithioic acid?
The InChIKey is GMHBAIWFGRLNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N.CH2S2/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;2-1-3/h1-8,13H;1H,(H,2,3).
What are the key properties of 9H-carbazole;methanedithioic acid?
9H-carbazole;methanedithioic acid has a molecular weight of 245.37 g/mol, XLogP of 4.19, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-carbazole;methanedithioic acid is sourced from PubChem (CID 158299126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).