5-anthracen-9-ylthiophene-2-thiol

C18H12S2 — CID 102238987

IUPAC5-anthracen-9-ylthiophene-2-thiol
SMILESSc1ccc(-c2c3ccccc3cc3ccccc23)s1
InChIInChI=1S/C18H12S2/c19-17-10-9-16(20-17)18-14-7-3-1-5-12(14)11-13-6-2-4-8-15(13)18/h1-11,19H
InChIKeyZGAMOTXXRNRVRI-UHFFFAOYSA-N
MW292.43 g/mol
LogP6.01
Rot. Bonds1

About 5-anthracen-9-ylthiophene-2-thiol

5-anthracen-9-ylthiophene-2-thiol (PubChem CID 102238987) has the molecular formula C18H12S2 and a molecular weight of 292.43 g/mol. Its IUPAC name is 5-anthracen-9-ylthiophene-2-thiol.

Molecular Properties

Compound Name5-anthracen-9-ylthiophene-2-thiol
PubChem CID102238987
Molecular FormulaC18H12S2
Molecular Weight292.43 g/mol
Exact Mass292.04
IUPAC Name5-anthracen-9-ylthiophene-2-thiol
SMILESSc1ccc(-c2c3ccccc3cc3ccccc23)s1
InChIInChI=1S/C18H12S2/c19-17-10-9-16(20-17)18-14-7-3-1-5-12(14)11-13-6-2-4-8-15(13)18/h1-11,19H
InChIKeyZGAMOTXXRNRVRI-UHFFFAOYSA-N
XLogP6.01
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.43
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-(10-benzo[f][1]benzothiol-2-ylanthracen-9-yl)benzo[f][1]benzothiole
CID 135030438
2-anthracen-9-yl-5-[10-(4,6-diphenylhexan-2-yl)anthracen-9-yl]thiophene
CID 89126135
2,4,6-tri(anthracen-9-yl)-1,3,5-triazine
CID 59336460
bis(5-tetracen-5-ylthiophen-2-yl)iodanium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139729257
2,5-di(anthracen-9-yl)-3-methylsulfonylthiophene
CID 88910841
9-anthracen-9-ylanthracene;toluene
CID 86148014
acetonitrile;9-anthracen-9-ylanthracene
CID 71362371
5-anthracen-1-yl-2-(5-anthracen-9-ylthiophen-2-yl)-3-methylsulfonylthiophene
CID 88910670
2-anthracen-9-ylthianthrene
CID 132527057
4,8-di(anthracen-9-yl)-2,6-ditert-butylthieno[2,3-f][1]benzothiole
CID 123474874
9-(3-anthracen-9-yl-5-fluorophenyl)anthracene
CID 122597790
9-(3-anthracen-9-ylphenyl)-10-phenylanthracene
CID 58321138

Frequently Asked Questions

What is the IUPAC name of 5-anthracen-9-ylthiophene-2-thiol?
The IUPAC name of 5-anthracen-9-ylthiophene-2-thiol (CID 102238987) is 5-anthracen-9-ylthiophene-2-thiol.
What is the SMILES notation for 5-anthracen-9-ylthiophene-2-thiol?
The canonical SMILES for 5-anthracen-9-ylthiophene-2-thiol is Sc1ccc(-c2c3ccccc3cc3ccccc23)s1.
What is the InChIKey of 5-anthracen-9-ylthiophene-2-thiol?
The InChIKey is ZGAMOTXXRNRVRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12S2/c19-17-10-9-16(20-17)18-14-7-3-1-5-12(14)11-13-6-2-4-8-15(13)18/h1-11,19H.
What are the key properties of 5-anthracen-9-ylthiophene-2-thiol?
5-anthracen-9-ylthiophene-2-thiol has a molecular weight of 292.43 g/mol, XLogP of 6.01, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-anthracen-9-ylthiophene-2-thiol is sourced from PubChem (CID 102238987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).