2,3-dibutylanthracene-1-thiol

C22H26S — CID 21406595

IUPAC2,3-dibutylanthracene-1-thiol
SMILESCCCCc1cc2cc3ccccc3cc2c(S)c1CCCC
InChIInChI=1S/C22H26S/c1-3-5-9-18-14-19-13-16-10-7-8-11-17(16)15-21(19)22(23)20(18)12-6-4-2/h7-8,10-11,13-15,23H,3-6,9,12H2,1-2H3
InChIKeyXMSMKFDCECLDIZ-UHFFFAOYSA-N
MW322.52 g/mol
LogP6.97
Rot. Bonds6

About 2,3-dibutylanthracene-1-thiol

2,3-dibutylanthracene-1-thiol (PubChem CID 21406595) has the molecular formula C22H26S and a molecular weight of 322.52 g/mol. Its IUPAC name is 2,3-dibutylanthracene-1-thiol.

Molecular Properties

Compound Name2,3-dibutylanthracene-1-thiol
PubChem CID21406595
Molecular FormulaC22H26S
Molecular Weight322.52 g/mol
Exact Mass322.18
IUPAC Name2,3-dibutylanthracene-1-thiol
SMILESCCCCc1cc2cc3ccccc3cc2c(S)c1CCCC
InChIInChI=1S/C22H26S/c1-3-5-9-18-14-19-13-16-10-7-8-11-17(16)15-21(19)22(23)20(18)12-6-4-2/h7-8,10-11,13-15,23H,3-6,9,12H2,1-2H3
InChIKeyXMSMKFDCECLDIZ-UHFFFAOYSA-N
XLogP6.97
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.52
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,3-dibutylanthracene-1-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,2,3,4-tetrabutylpentacene
CID 22061721
2-butyl-3-methylnaphthalene
CID 173304138
1,2,3-trioctylnaphthalene
CID 20513034
2,3-diheptylanthracene
CID 14089075
2,3-dioctadecylpentacene
CID 91251003
2-butylanthracene-1-carboxylic acid
CID 14598495
1,2-dibutylnaphthalene;naphthalene
CID 157292740
1-dodecylpentacene
CID 141370235
CID 87740772
CID 87740772
lithium;1-hexylanthracene;hydride
CID 174350658
2,3,8,9-tetrabutyltetracene
CID 102053257
2-butylbenzenethiol;trihydrofluoride
CID 173024842

Frequently Asked Questions

What is the IUPAC name of 2,3-dibutylanthracene-1-thiol?
The IUPAC name of 2,3-dibutylanthracene-1-thiol (CID 21406595) is 2,3-dibutylanthracene-1-thiol.
What is the SMILES notation for 2,3-dibutylanthracene-1-thiol?
The canonical SMILES for 2,3-dibutylanthracene-1-thiol is CCCCc1cc2cc3ccccc3cc2c(S)c1CCCC.
What is the InChIKey of 2,3-dibutylanthracene-1-thiol?
The InChIKey is XMSMKFDCECLDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26S/c1-3-5-9-18-14-19-13-16-10-7-8-11-17(16)15-21(19)22(23)20(18)12-6-4-2/h7-8,10-11,13-15,23H,3-6,9,12H2,1-2H3.
What are the key properties of 2,3-dibutylanthracene-1-thiol?
2,3-dibutylanthracene-1-thiol has a molecular weight of 322.52 g/mol, XLogP of 6.97, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibutylanthracene-1-thiol is sourced from PubChem (CID 21406595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).