3-(bromomethyl)-4-methylsulfanyl-2,5-diphenylfuran

C18H15BrOS — CID 102102119

IUPAC3-(bromomethyl)-4-methylsulfanyl-2,5-diphenylfuran
SMILESCSc1c(-c2ccccc2)oc(-c2ccccc2)c1CBr
InChIInChI=1S/C18H15BrOS/c1-21-18-15(12-19)16(13-8-4-2-5-9-13)20-17(18)14-10-6-3-7-11-14/h2-11H,12H2,1H3
InChIKeyNAFOFWOFJHANBX-UHFFFAOYSA-N
MW359.29 g/mol
LogP6.23
Rot. Bonds4

About 3-(bromomethyl)-4-methylsulfanyl-2,5-diphenylfuran

3-(bromomethyl)-4-methylsulfanyl-2,5-diphenylfuran (PubChem CID 102102119) has the molecular formula C18H15BrOS and a molecular weight of 359.29 g/mol. Its IUPAC name is 3-(bromomethyl)-4-methylsulfanyl-2,5-diphenylfuran.

Molecular Properties

Compound Name3-(bromomethyl)-4-methylsulfanyl-2,5-diphenylfuran
PubChem CID102102119
Molecular FormulaC18H15BrOS
Molecular Weight359.29 g/mol
Exact Mass358.00
IUPAC Name3-(bromomethyl)-4-methylsulfanyl-2,5-diphenylfuran
SMILESCSc1c(-c2ccccc2)oc(-c2ccccc2)c1CBr
InChIInChI=1S/C18H15BrOS/c1-21-18-15(12-19)16(13-8-4-2-5-9-13)20-17(18)14-10-6-3-7-11-14/h2-11H,12H2,1H3
InChIKeyNAFOFWOFJHANBX-UHFFFAOYSA-N
XLogP6.23
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.29
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,5-bis(bromomethyl)-2,6-diphenylpyran-4-one
CID 71346571
3,5-diethyl-2,6-diphenylpyran-4-one
CID 59161433
3,4-bis(bromomethyl)-2,5-bis(3-bromophenyl)furan
CID 11489916
5-(4-fluorophenyl)-3-methylsulfanyl-2-phenyl-1-benzofuran
CID 57498451
2-(3-methylsulfanyl-2-phenyl-1-benzofuran-5-yl)acetic acid
CID 139071429
[4-(hydroxymethyl)-2-methyl-5-phenylfuran-3-yl]methanol
CID 13435365
2-(bromomethyl)-1-[2-(bromomethyl)-3-phenylphenyl]-3-phenylbenzene
CID 101421136
4-bromo-3-(2-bromoethyl)-2-(3-methoxyphenyl)-5-phenylfuran
CID 62705915
4-(bromomethyl)-5-methyl-3-phenyl-1,2-oxazole
CID 2776147
benzene;1,1'-biphenyl;ethane
CID 158550617
4-methylsulfanyl-5-phenyl-1,3-oxazole
CID 12724679
2-bromo-4-methyl-5-phenyl-1,3-oxazole
CID 105499980

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-4-methylsulfanyl-2,5-diphenylfuran?
The IUPAC name of 3-(bromomethyl)-4-methylsulfanyl-2,5-diphenylfuran (CID 102102119) is 3-(bromomethyl)-4-methylsulfanyl-2,5-diphenylfuran.
What is the SMILES notation for 3-(bromomethyl)-4-methylsulfanyl-2,5-diphenylfuran?
The canonical SMILES for 3-(bromomethyl)-4-methylsulfanyl-2,5-diphenylfuran is CSc1c(-c2ccccc2)oc(-c2ccccc2)c1CBr.
What is the InChIKey of 3-(bromomethyl)-4-methylsulfanyl-2,5-diphenylfuran?
The InChIKey is NAFOFWOFJHANBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrOS/c1-21-18-15(12-19)16(13-8-4-2-5-9-13)20-17(18)14-10-6-3-7-11-14/h2-11H,12H2,1H3.
What are the key properties of 3-(bromomethyl)-4-methylsulfanyl-2,5-diphenylfuran?
3-(bromomethyl)-4-methylsulfanyl-2,5-diphenylfuran has a molecular weight of 359.29 g/mol, XLogP of 6.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-4-methylsulfanyl-2,5-diphenylfuran is sourced from PubChem (CID 102102119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).