4-benzyl-4-methylbiphenylene-1-thione

C20H16S — CID 174586610

IUPAC4-benzyl-4-methylbiphenylene-1-thione
SMILESCC1(Cc2ccccc2)C=CC(=S)C2=C1c1ccccc12
InChIInChI=1S/C20H16S/c1-20(13-14-7-3-2-4-8-14)12-11-17(21)18-15-9-5-6-10-16(15)19(18)20/h2-12H,13H2,1H3
InChIKeyNMNMVTPGQDEZRD-UHFFFAOYSA-N
MW288.42 g/mol
LogP5.10
Rot. Bonds2

About 4-benzyl-4-methylbiphenylene-1-thione

4-benzyl-4-methylbiphenylene-1-thione (PubChem CID 174586610) has the molecular formula C20H16S and a molecular weight of 288.42 g/mol. Its IUPAC name is 4-benzyl-4-methylbiphenylene-1-thione.

Molecular Properties

Compound Name4-benzyl-4-methylbiphenylene-1-thione
PubChem CID174586610
Molecular FormulaC20H16S
Molecular Weight288.42 g/mol
Exact Mass288.10
IUPAC Name4-benzyl-4-methylbiphenylene-1-thione
SMILESCC1(Cc2ccccc2)C=CC(=S)C2=C1c1ccccc12
InChIInChI=1S/C20H16S/c1-20(13-14-7-3-2-4-8-14)12-11-17(21)18-15-9-5-6-10-16(15)19(18)20/h2-12H,13H2,1H3
InChIKeyNMNMVTPGQDEZRD-UHFFFAOYSA-N
XLogP5.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.42
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-4-methylbiphenylene-1-thione?
The IUPAC name of 4-benzyl-4-methylbiphenylene-1-thione (CID 174586610) is 4-benzyl-4-methylbiphenylene-1-thione.
What is the SMILES notation for 4-benzyl-4-methylbiphenylene-1-thione?
The canonical SMILES for 4-benzyl-4-methylbiphenylene-1-thione is CC1(Cc2ccccc2)C=CC(=S)C2=C1c1ccccc12.
What is the InChIKey of 4-benzyl-4-methylbiphenylene-1-thione?
The InChIKey is NMNMVTPGQDEZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16S/c1-20(13-14-7-3-2-4-8-14)12-11-17(21)18-15-9-5-6-10-16(15)19(18)20/h2-12H,13H2,1H3.
What are the key properties of 4-benzyl-4-methylbiphenylene-1-thione?
4-benzyl-4-methylbiphenylene-1-thione has a molecular weight of 288.42 g/mol, XLogP of 5.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-4-methylbiphenylene-1-thione is sourced from PubChem (CID 174586610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).