1-cyclohexyl-5-nitroindole-2-thiol

C14H16N2O2S — CID 16741689

IUPAC1-cyclohexyl-5-nitroindole-2-thiol
SMILESO=[N+]([O-])c1ccc2c(c1)cc(S)n2C1CCCCC1
InChIInChI=1S/C14H16N2O2S/c17-16(18)12-6-7-13-10(8-12)9-14(19)15(13)11-4-2-1-3-5-11/h6-9,11,19H,1-5H2
InChIKeyKIXZJLYXWGBHDH-UHFFFAOYSA-N
MW276.36 g/mol
LogP4.34
Rot. Bonds2

About 1-cyclohexyl-5-nitroindole-2-thiol

1-cyclohexyl-5-nitroindole-2-thiol (PubChem CID 16741689) has the molecular formula C14H16N2O2S and a molecular weight of 276.36 g/mol. Its IUPAC name is 1-cyclohexyl-5-nitroindole-2-thiol.

Molecular Properties

Compound Name1-cyclohexyl-5-nitroindole-2-thiol
PubChem CID16741689
Molecular FormulaC14H16N2O2S
Molecular Weight276.36 g/mol
Exact Mass276.09
IUPAC Name1-cyclohexyl-5-nitroindole-2-thiol
SMILESO=[N+]([O-])c1ccc2c(c1)cc(S)n2C1CCCCC1
InChIInChI=1S/C14H16N2O2S/c17-16(18)12-6-7-13-10(8-12)9-14(19)15(13)11-4-2-1-3-5-11/h6-9,11,19H,1-5H2
InChIKeyKIXZJLYXWGBHDH-UHFFFAOYSA-N
XLogP4.34
TPSA48.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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3-cyclopentyl-1-methyl-5-nitroindole
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5-nitroindol-1-amine
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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-5-nitroindole-2-thiol?
The IUPAC name of 1-cyclohexyl-5-nitroindole-2-thiol (CID 16741689) is 1-cyclohexyl-5-nitroindole-2-thiol.
What is the SMILES notation for 1-cyclohexyl-5-nitroindole-2-thiol?
The canonical SMILES for 1-cyclohexyl-5-nitroindole-2-thiol is O=[N+]([O-])c1ccc2c(c1)cc(S)n2C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-5-nitroindole-2-thiol?
The InChIKey is KIXZJLYXWGBHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S/c17-16(18)12-6-7-13-10(8-12)9-14(19)15(13)11-4-2-1-3-5-11/h6-9,11,19H,1-5H2.
What are the key properties of 1-cyclohexyl-5-nitroindole-2-thiol?
1-cyclohexyl-5-nitroindole-2-thiol has a molecular weight of 276.36 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-5-nitroindole-2-thiol is sourced from PubChem (CID 16741689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).