4-benzyl-2-phenylbenzenethiol

C19H16S — CID 139607533

IUPAC4-benzyl-2-phenylbenzenethiol
SMILESSc1ccc(Cc2ccccc2)cc1-c1ccccc1
InChIInChI=1S/C19H16S/c20-19-12-11-16(13-15-7-3-1-4-8-15)14-18(19)17-9-5-2-6-10-17/h1-12,14,20H,13H2
InChIKeyCZUITYXGYSQOHD-UHFFFAOYSA-N
MW276.40 g/mol
LogP5.23
Rot. Bonds3

About 4-benzyl-2-phenylbenzenethiol

4-benzyl-2-phenylbenzenethiol (PubChem CID 139607533) has the molecular formula C19H16S and a molecular weight of 276.40 g/mol. Its IUPAC name is 4-benzyl-2-phenylbenzenethiol.

Molecular Properties

Compound Name4-benzyl-2-phenylbenzenethiol
PubChem CID139607533
Molecular FormulaC19H16S
Molecular Weight276.40 g/mol
Exact Mass276.10
IUPAC Name4-benzyl-2-phenylbenzenethiol
SMILESSc1ccc(Cc2ccccc2)cc1-c1ccccc1
InChIInChI=1S/C19H16S/c20-19-12-11-16(13-15-7-3-1-4-8-15)14-18(19)17-9-5-2-6-10-17/h1-12,14,20H,13H2
InChIKeyCZUITYXGYSQOHD-UHFFFAOYSA-N
XLogP5.23
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.40
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-benzyl-1-methoxy-2-phenylbenzene
CID 19420150
4-[(4-amino-3-phenylphenyl)methyl]-2-phenylaniline
CID 146637396
4-benzyl-2-(3-methylphenyl)-1-phenylbenzene
CID 19607190
4-[[4-hydroxy-3-(4-phenylphenyl)phenyl]methyl]-2-(4-phenylphenyl)phenol
CID 121386312
5-benzyl-2-benzofuran-1,3-dione
CID 12658460
1,4-bis(4-benzylphenyl)benzene
CID 58251041
1,4-bis(3-benzylphenyl)benzene
CID 175442136
phenyl(113C)methylbenzene
CID 11194569
1-benzyl-2,4,5-triphenylbenzene
CID 143291526
1,3,5-tris[[3-[(3-benzylphenyl)methyl]phenyl]methyl]benzene
CID 100946405
1-benzyl-4-[(4-benzylphenyl)methyl]benzene;1,4-dibenzylbenzene;ethane
CID 158067654
1,4-dibenzylbenzene;ethane
CID 91406396

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-phenylbenzenethiol?
The IUPAC name of 4-benzyl-2-phenylbenzenethiol (CID 139607533) is 4-benzyl-2-phenylbenzenethiol.
What is the SMILES notation for 4-benzyl-2-phenylbenzenethiol?
The canonical SMILES for 4-benzyl-2-phenylbenzenethiol is Sc1ccc(Cc2ccccc2)cc1-c1ccccc1.
What is the InChIKey of 4-benzyl-2-phenylbenzenethiol?
The InChIKey is CZUITYXGYSQOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16S/c20-19-12-11-16(13-15-7-3-1-4-8-15)14-18(19)17-9-5-2-6-10-17/h1-12,14,20H,13H2.
What are the key properties of 4-benzyl-2-phenylbenzenethiol?
4-benzyl-2-phenylbenzenethiol has a molecular weight of 276.40 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-phenylbenzenethiol is sourced from PubChem (CID 139607533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).