6-(2,4b,8a,9-tetrahydro-1H-carbazol-3-yl)cyclohexa-2,4-diene-1-thiol

C18H19NS — CID 89395031

IUPAC6-(2,4b,8a,9-tetrahydro-1H-carbazol-3-yl)cyclohexa-2,4-diene-1-thiol
SMILESSC1C=CC=CC1C1=CC2=C(CC1)NC1C=CC=CC21
InChIInChI=1S/C18H19NS/c20-18-8-4-2-5-13(18)12-9-10-17-15(11-12)14-6-1-3-7-16(14)19-17/h1-8,11,13-14,16,18-20H,9-10H2
InChIKeyDZKQBGVUALACMC-UHFFFAOYSA-N
MW281.42 g/mol
LogP3.72
Rot. Bonds1

About 6-(2,4b,8a,9-tetrahydro-1H-carbazol-3-yl)cyclohexa-2,4-diene-1-thiol

6-(2,4b,8a,9-tetrahydro-1H-carbazol-3-yl)cyclohexa-2,4-diene-1-thiol (PubChem CID 89395031) has the molecular formula C18H19NS and a molecular weight of 281.42 g/mol. Its IUPAC name is 6-(2,4b,8a,9-tetrahydro-1H-carbazol-3-yl)cyclohexa-2,4-diene-1-thiol.

Molecular Properties

Compound Name6-(2,4b,8a,9-tetrahydro-1H-carbazol-3-yl)cyclohexa-2,4-diene-1-thiol
PubChem CID89395031
Molecular FormulaC18H19NS
Molecular Weight281.42 g/mol
Exact Mass281.12
IUPAC Name6-(2,4b,8a,9-tetrahydro-1H-carbazol-3-yl)cyclohexa-2,4-diene-1-thiol
SMILESSC1C=CC=CC1C1=CC2=C(CC1)NC1C=CC=CC21
InChIInChI=1S/C18H19NS/c20-18-8-4-2-5-13(18)12-9-10-17-15(11-12)14-6-1-3-7-16(14)19-17/h1-8,11,13-14,16,18-20H,9-10H2
InChIKeyDZKQBGVUALACMC-UHFFFAOYSA-N
XLogP3.72
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2,4b,8a,9-tetrahydro-1H-carbazol-3-yl)cyclohexa-2,4-diene-1-thiol?
The IUPAC name of 6-(2,4b,8a,9-tetrahydro-1H-carbazol-3-yl)cyclohexa-2,4-diene-1-thiol (CID 89395031) is 6-(2,4b,8a,9-tetrahydro-1H-carbazol-3-yl)cyclohexa-2,4-diene-1-thiol.
What is the SMILES notation for 6-(2,4b,8a,9-tetrahydro-1H-carbazol-3-yl)cyclohexa-2,4-diene-1-thiol?
The canonical SMILES for 6-(2,4b,8a,9-tetrahydro-1H-carbazol-3-yl)cyclohexa-2,4-diene-1-thiol is SC1C=CC=CC1C1=CC2=C(CC1)NC1C=CC=CC21.
What is the InChIKey of 6-(2,4b,8a,9-tetrahydro-1H-carbazol-3-yl)cyclohexa-2,4-diene-1-thiol?
The InChIKey is DZKQBGVUALACMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NS/c20-18-8-4-2-5-13(18)12-9-10-17-15(11-12)14-6-1-3-7-16(14)19-17/h1-8,11,13-14,16,18-20H,9-10H2.
What are the key properties of 6-(2,4b,8a,9-tetrahydro-1H-carbazol-3-yl)cyclohexa-2,4-diene-1-thiol?
6-(2,4b,8a,9-tetrahydro-1H-carbazol-3-yl)cyclohexa-2,4-diene-1-thiol has a molecular weight of 281.42 g/mol, XLogP of 3.72, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4b,8a,9-tetrahydro-1H-carbazol-3-yl)cyclohexa-2,4-diene-1-thiol is sourced from PubChem (CID 89395031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).