4-methyl-2-[(4-methylphenyl)methyl]benzenethiol;4-methyl-2-[(4-methylphenyl)methyl]benzenethiolate

C30H31S2- — CID 157409414

IUPAC4-methyl-2-[(4-methylphenyl)methyl]benzenethiol;4-methyl-2-[(4-methylphenyl)methyl]benzenethiolate
SMILESCc1ccc(Cc2cc(C)ccc2S)cc1.Cc1ccc(Cc2cc(C)ccc2[S-])cc1
InChIInChI=1S/2C15H16S/c2*1-11-3-6-13(7-4-11)10-14-9-12(2)5-8-15(14)16/h2*3-9,16H,10H2,1-2H3/p-1
InChIKeyBOCHDTDHYLUIJN-UHFFFAOYSA-M
MW455.71 g/mol
LogP7.98
Rot. Bonds4

About 4-methyl-2-[(4-methylphenyl)methyl]benzenethiol;4-methyl-2-[(4-methylphenyl)methyl]benzenethiolate

4-methyl-2-[(4-methylphenyl)methyl]benzenethiol;4-methyl-2-[(4-methylphenyl)methyl]benzenethiolate (PubChem CID 157409414) has the molecular formula C30H31S2- and a molecular weight of 455.71 g/mol. Its IUPAC name is 4-methyl-2-[(4-methylphenyl)methyl]benzenethiol;4-methyl-2-[(4-methylphenyl)methyl]benzenethiolate.

Molecular Properties

Compound Name4-methyl-2-[(4-methylphenyl)methyl]benzenethiol;4-methyl-2-[(4-methylphenyl)methyl]benzenethiolate
PubChem CID157409414
Molecular FormulaC30H31S2-
Molecular Weight455.71 g/mol
Exact Mass455.19
IUPAC Name4-methyl-2-[(4-methylphenyl)methyl]benzenethiol;4-methyl-2-[(4-methylphenyl)methyl]benzenethiolate
SMILESCc1ccc(Cc2cc(C)ccc2S)cc1.Cc1ccc(Cc2cc(C)ccc2[S-])cc1
InChIInChI=1S/2C15H16S/c2*1-11-3-6-13(7-4-11)10-14-9-12(2)5-8-15(14)16/h2*3-9,16H,10H2,1-2H3/p-1
InChIKeyBOCHDTDHYLUIJN-UHFFFAOYSA-M
XLogP7.98
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.71
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-methyl-2-[(4-methylphenyl)methyl]benzenethiol;4-methyl-2-[(4-methylphenyl)methyl]benzenethiolate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(4-methylphenyl)methyl]benzenethiol;4-methyl-2-[(4-methylphenyl)methyl]benzenethiolate?
The IUPAC name of 4-methyl-2-[(4-methylphenyl)methyl]benzenethiol;4-methyl-2-[(4-methylphenyl)methyl]benzenethiolate (CID 157409414) is 4-methyl-2-[(4-methylphenyl)methyl]benzenethiol;4-methyl-2-[(4-methylphenyl)methyl]benzenethiolate.
What is the SMILES notation for 4-methyl-2-[(4-methylphenyl)methyl]benzenethiol;4-methyl-2-[(4-methylphenyl)methyl]benzenethiolate?
The canonical SMILES for 4-methyl-2-[(4-methylphenyl)methyl]benzenethiol;4-methyl-2-[(4-methylphenyl)methyl]benzenethiolate is Cc1ccc(Cc2cc(C)ccc2S)cc1.Cc1ccc(Cc2cc(C)ccc2[S-])cc1.
What is the InChIKey of 4-methyl-2-[(4-methylphenyl)methyl]benzenethiol;4-methyl-2-[(4-methylphenyl)methyl]benzenethiolate?
The InChIKey is BOCHDTDHYLUIJN-UHFFFAOYSA-M. The full InChI is InChI=1S/2C15H16S/c2*1-11-3-6-13(7-4-11)10-14-9-12(2)5-8-15(14)16/h2*3-9,16H,10H2,1-2H3/p-1.
What are the key properties of 4-methyl-2-[(4-methylphenyl)methyl]benzenethiol;4-methyl-2-[(4-methylphenyl)methyl]benzenethiolate?
4-methyl-2-[(4-methylphenyl)methyl]benzenethiol;4-methyl-2-[(4-methylphenyl)methyl]benzenethiolate has a molecular weight of 455.71 g/mol, XLogP of 7.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(4-methylphenyl)methyl]benzenethiol;4-methyl-2-[(4-methylphenyl)methyl]benzenethiolate is sourced from PubChem (CID 157409414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).