1-benzhydryl-4-methylsulfanylbenzene

C20H18S — CID 20641102

IUPAC1-benzhydryl-4-methylsulfanylbenzene
SMILESCSc1ccc(C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H18S/c1-21-19-14-12-18(13-15-19)20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-15,20H,1H3
InChIKeyTYBHJHFUEFCCPF-UHFFFAOYSA-N
MW290.43 g/mol
LogP5.59
Rot. Bonds4

About 1-benzhydryl-4-methylsulfanylbenzene

1-benzhydryl-4-methylsulfanylbenzene (PubChem CID 20641102) has the molecular formula C20H18S and a molecular weight of 290.43 g/mol. Its IUPAC name is 1-benzhydryl-4-methylsulfanylbenzene.

Molecular Properties

Compound Name1-benzhydryl-4-methylsulfanylbenzene
PubChem CID20641102
Molecular FormulaC20H18S
Molecular Weight290.43 g/mol
Exact Mass290.11
IUPAC Name1-benzhydryl-4-methylsulfanylbenzene
SMILESCSc1ccc(C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C20H18S/c1-21-19-14-12-18(13-15-19)20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-15,20H,1H3
InChIKeyTYBHJHFUEFCCPF-UHFFFAOYSA-N
XLogP5.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.43
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-4-methylsulfanylbenzene?
The IUPAC name of 1-benzhydryl-4-methylsulfanylbenzene (CID 20641102) is 1-benzhydryl-4-methylsulfanylbenzene.
What is the SMILES notation for 1-benzhydryl-4-methylsulfanylbenzene?
The canonical SMILES for 1-benzhydryl-4-methylsulfanylbenzene is CSc1ccc(C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-benzhydryl-4-methylsulfanylbenzene?
The InChIKey is TYBHJHFUEFCCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18S/c1-21-19-14-12-18(13-15-19)20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-15,20H,1H3.
What are the key properties of 1-benzhydryl-4-methylsulfanylbenzene?
1-benzhydryl-4-methylsulfanylbenzene has a molecular weight of 290.43 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-4-methylsulfanylbenzene is sourced from PubChem (CID 20641102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).