2,6-bis(2,6-dimethylphenyl)benzenethiol

C22H22S — CID 10495816

IUPAC2,6-bis(2,6-dimethylphenyl)benzenethiol
SMILESCc1cccc(C)c1-c1cccc(-c2c(C)cccc2C)c1S
InChIInChI=1S/C22H22S/c1-14-8-5-9-15(2)20(14)18-12-7-13-19(22(18)23)21-16(3)10-6-11-17(21)4/h5-13,23H,1-4H3
InChIKeyCSNFXLDBPIOASR-UHFFFAOYSA-N
MW318.49 g/mol
LogP6.54
Rot. Bonds2

About 2,6-bis(2,6-dimethylphenyl)benzenethiol

2,6-bis(2,6-dimethylphenyl)benzenethiol (PubChem CID 10495816) has the molecular formula C22H22S and a molecular weight of 318.49 g/mol. Its IUPAC name is 2,6-bis(2,6-dimethylphenyl)benzenethiol.

Molecular Properties

Compound Name2,6-bis(2,6-dimethylphenyl)benzenethiol
PubChem CID10495816
Molecular FormulaC22H22S
Molecular Weight318.49 g/mol
Exact Mass318.14
IUPAC Name2,6-bis(2,6-dimethylphenyl)benzenethiol
SMILESCc1cccc(C)c1-c1cccc(-c2c(C)cccc2C)c1S
InChIInChI=1S/C22H22S/c1-14-8-5-9-15(2)20(14)18-12-7-13-19(22(18)23)21-16(3)10-6-11-17(21)4/h5-13,23H,1-4H3
InChIKeyCSNFXLDBPIOASR-UHFFFAOYSA-N
XLogP6.54
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.49
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2,6-bis(2,6-dimethylphenyl)benzenethiol?
The IUPAC name of 2,6-bis(2,6-dimethylphenyl)benzenethiol (CID 10495816) is 2,6-bis(2,6-dimethylphenyl)benzenethiol.
What is the SMILES notation for 2,6-bis(2,6-dimethylphenyl)benzenethiol?
The canonical SMILES for 2,6-bis(2,6-dimethylphenyl)benzenethiol is Cc1cccc(C)c1-c1cccc(-c2c(C)cccc2C)c1S.
What is the InChIKey of 2,6-bis(2,6-dimethylphenyl)benzenethiol?
The InChIKey is CSNFXLDBPIOASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22S/c1-14-8-5-9-15(2)20(14)18-12-7-13-19(22(18)23)21-16(3)10-6-11-17(21)4/h5-13,23H,1-4H3.
What are the key properties of 2,6-bis(2,6-dimethylphenyl)benzenethiol?
2,6-bis(2,6-dimethylphenyl)benzenethiol has a molecular weight of 318.49 g/mol, XLogP of 6.54, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(2,6-dimethylphenyl)benzenethiol is sourced from PubChem (CID 10495816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).