3-(5-methylcyclohexa-1,3-dien-1-yl)-2,4b,8a,9-tetrahydro-1H-carbazole-4-thiol

C19H21NS — CID 89394820

IUPAC3-(5-methylcyclohexa-1,3-dien-1-yl)-2,4b,8a,9-tetrahydro-1H-carbazole-4-thiol
SMILESCC1C=CC=C(C2=C(S)C3=C(CC2)NC2C=CC=CC32)C1
InChIInChI=1S/C19H21NS/c1-12-5-4-6-13(11-12)14-9-10-17-18(19(14)21)15-7-2-3-8-16(15)20-17/h2-8,12,15-16,20-21H,9-11H2,1H3
InChIKeyIWULVLKVBLJGBO-UHFFFAOYSA-N
MW295.45 g/mol
LogP4.45
Rot. Bonds1

About 3-(5-methylcyclohexa-1,3-dien-1-yl)-2,4b,8a,9-tetrahydro-1H-carbazole-4-thiol

3-(5-methylcyclohexa-1,3-dien-1-yl)-2,4b,8a,9-tetrahydro-1H-carbazole-4-thiol (PubChem CID 89394820) has the molecular formula C19H21NS and a molecular weight of 295.45 g/mol. Its IUPAC name is 3-(5-methylcyclohexa-1,3-dien-1-yl)-2,4b,8a,9-tetrahydro-1H-carbazole-4-thiol.

Molecular Properties

Compound Name3-(5-methylcyclohexa-1,3-dien-1-yl)-2,4b,8a,9-tetrahydro-1H-carbazole-4-thiol
PubChem CID89394820
Molecular FormulaC19H21NS
Molecular Weight295.45 g/mol
Exact Mass295.14
IUPAC Name3-(5-methylcyclohexa-1,3-dien-1-yl)-2,4b,8a,9-tetrahydro-1H-carbazole-4-thiol
SMILESCC1C=CC=C(C2=C(S)C3=C(CC2)NC2C=CC=CC32)C1
InChIInChI=1S/C19H21NS/c1-12-5-4-6-13(11-12)14-9-10-17-18(19(14)21)15-7-2-3-8-16(15)20-17/h2-8,12,15-16,20-21H,9-11H2,1H3
InChIKeyIWULVLKVBLJGBO-UHFFFAOYSA-N
XLogP4.45
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 54.45
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 3-(5-methylcyclohexa-1,3-dien-1-yl)-2,4b,8a,9-tetrahydro-1H-carbazole-4-thiol?
The IUPAC name of 3-(5-methylcyclohexa-1,3-dien-1-yl)-2,4b,8a,9-tetrahydro-1H-carbazole-4-thiol (CID 89394820) is 3-(5-methylcyclohexa-1,3-dien-1-yl)-2,4b,8a,9-tetrahydro-1H-carbazole-4-thiol.
What is the SMILES notation for 3-(5-methylcyclohexa-1,3-dien-1-yl)-2,4b,8a,9-tetrahydro-1H-carbazole-4-thiol?
The canonical SMILES for 3-(5-methylcyclohexa-1,3-dien-1-yl)-2,4b,8a,9-tetrahydro-1H-carbazole-4-thiol is CC1C=CC=C(C2=C(S)C3=C(CC2)NC2C=CC=CC32)C1.
What is the InChIKey of 3-(5-methylcyclohexa-1,3-dien-1-yl)-2,4b,8a,9-tetrahydro-1H-carbazole-4-thiol?
The InChIKey is IWULVLKVBLJGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NS/c1-12-5-4-6-13(11-12)14-9-10-17-18(19(14)21)15-7-2-3-8-16(15)20-17/h2-8,12,15-16,20-21H,9-11H2,1H3.
What are the key properties of 3-(5-methylcyclohexa-1,3-dien-1-yl)-2,4b,8a,9-tetrahydro-1H-carbazole-4-thiol?
3-(5-methylcyclohexa-1,3-dien-1-yl)-2,4b,8a,9-tetrahydro-1H-carbazole-4-thiol has a molecular weight of 295.45 g/mol, XLogP of 4.45, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylcyclohexa-1,3-dien-1-yl)-2,4b,8a,9-tetrahydro-1H-carbazole-4-thiol is sourced from PubChem (CID 89394820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).