2,3-bis(2,4,6-trimethylphenyl)benzenethiol

C24H26S — CID 21259763

IUPAC2,3-bis(2,4,6-trimethylphenyl)benzenethiol
SMILESCc1cc(C)c(-c2cccc(S)c2-c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C24H26S/c1-14-10-16(3)22(17(4)11-14)20-8-7-9-21(25)24(20)23-18(5)12-15(2)13-19(23)6/h7-13,25H,1-6H3
InChIKeyHYJDPKXXKSMIRD-UHFFFAOYSA-N
MW346.54 g/mol
LogP7.16
Rot. Bonds2

About 2,3-bis(2,4,6-trimethylphenyl)benzenethiol

2,3-bis(2,4,6-trimethylphenyl)benzenethiol (PubChem CID 21259763) has the molecular formula C24H26S and a molecular weight of 346.54 g/mol. Its IUPAC name is 2,3-bis(2,4,6-trimethylphenyl)benzenethiol.

Molecular Properties

Compound Name2,3-bis(2,4,6-trimethylphenyl)benzenethiol
PubChem CID21259763
Molecular FormulaC24H26S
Molecular Weight346.54 g/mol
Exact Mass346.18
IUPAC Name2,3-bis(2,4,6-trimethylphenyl)benzenethiol
SMILESCc1cc(C)c(-c2cccc(S)c2-c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C24H26S/c1-14-10-16(3)22(17(4)11-14)20-8-7-9-21(25)24(20)23-18(5)12-15(2)13-19(23)6/h7-13,25H,1-6H3
InChIKeyHYJDPKXXKSMIRD-UHFFFAOYSA-N
XLogP7.16
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.54
LogP ≤ 57.16
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 2,3-bis(2,4,6-trimethylphenyl)benzenethiol?
The IUPAC name of 2,3-bis(2,4,6-trimethylphenyl)benzenethiol (CID 21259763) is 2,3-bis(2,4,6-trimethylphenyl)benzenethiol.
What is the SMILES notation for 2,3-bis(2,4,6-trimethylphenyl)benzenethiol?
The canonical SMILES for 2,3-bis(2,4,6-trimethylphenyl)benzenethiol is Cc1cc(C)c(-c2cccc(S)c2-c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of 2,3-bis(2,4,6-trimethylphenyl)benzenethiol?
The InChIKey is HYJDPKXXKSMIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26S/c1-14-10-16(3)22(17(4)11-14)20-8-7-9-21(25)24(20)23-18(5)12-15(2)13-19(23)6/h7-13,25H,1-6H3.
What are the key properties of 2,3-bis(2,4,6-trimethylphenyl)benzenethiol?
2,3-bis(2,4,6-trimethylphenyl)benzenethiol has a molecular weight of 346.54 g/mol, XLogP of 7.16, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(2,4,6-trimethylphenyl)benzenethiol is sourced from PubChem (CID 21259763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).