3-[(4-benzylphenyl)-chloromethyl]-4-methylthiophene

C19H17ClS — CID 79809014

IUPAC3-[(4-benzylphenyl)-chloromethyl]-4-methylthiophene
SMILESCc1cscc1C(Cl)c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C19H17ClS/c1-14-12-21-13-18(14)19(20)17-9-7-16(8-10-17)11-15-5-3-2-4-6-15/h2-10,12-13,19H,11H2,1H3
InChIKeyIEZDHDYPRWBMFH-UHFFFAOYSA-N
MW312.87 g/mol
LogP5.98
Rot. Bonds4

About 3-[(4-benzylphenyl)-chloromethyl]-4-methylthiophene

3-[(4-benzylphenyl)-chloromethyl]-4-methylthiophene (PubChem CID 79809014) has the molecular formula C19H17ClS and a molecular weight of 312.87 g/mol. Its IUPAC name is 3-[(4-benzylphenyl)-chloromethyl]-4-methylthiophene.

Molecular Properties

Compound Name3-[(4-benzylphenyl)-chloromethyl]-4-methylthiophene
PubChem CID79809014
Molecular FormulaC19H17ClS
Molecular Weight312.87 g/mol
Exact Mass312.07
IUPAC Name3-[(4-benzylphenyl)-chloromethyl]-4-methylthiophene
SMILESCc1cscc1C(Cl)c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C19H17ClS/c1-14-12-21-13-18(14)19(20)17-9-7-16(8-10-17)11-15-5-3-2-4-6-15/h2-10,12-13,19H,11H2,1H3
InChIKeyIEZDHDYPRWBMFH-UHFFFAOYSA-N
XLogP5.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.87
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-benzylphenyl)-chloromethyl]-2-bromofuran
CID 106855653
(4-benzylphenyl)-(4-methylthiophen-3-yl)methanone
CID 79812478
1,4-dibenzylbenzene;ethane
CID 91406396
1-benzyl-4-[(4-benzylphenyl)methyl]benzene;1,4-dibenzylbenzene;ethane
CID 158067654
1-(4-benzylphenyl)ethanamine
CID 3962419
(4-methylthiophen-3-yl)-(4-propylphenyl)methanol
CID 79807812
3-[chloro-(2,5-dichlorophenyl)methyl]-4-methylthiophene
CID 79807821
phenyl(113C)methylbenzene
CID 11194569
1-benzyl-4-methylbenzene;toluene
CID 144690555
1-[chloro(phenyl)methyl]-2,3-dimethylbenzene
CID 13105628
(1S)-1-(4-benzylphenyl)propan-1-amine
CID 79018348
1-benzyl-4-[chloro-(2-methylcyclopentyl)methyl]benzene
CID 107182438

Frequently Asked Questions

What is the IUPAC name of 3-[(4-benzylphenyl)-chloromethyl]-4-methylthiophene?
The IUPAC name of 3-[(4-benzylphenyl)-chloromethyl]-4-methylthiophene (CID 79809014) is 3-[(4-benzylphenyl)-chloromethyl]-4-methylthiophene.
What is the SMILES notation for 3-[(4-benzylphenyl)-chloromethyl]-4-methylthiophene?
The canonical SMILES for 3-[(4-benzylphenyl)-chloromethyl]-4-methylthiophene is Cc1cscc1C(Cl)c1ccc(Cc2ccccc2)cc1.
What is the InChIKey of 3-[(4-benzylphenyl)-chloromethyl]-4-methylthiophene?
The InChIKey is IEZDHDYPRWBMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClS/c1-14-12-21-13-18(14)19(20)17-9-7-16(8-10-17)11-15-5-3-2-4-6-15/h2-10,12-13,19H,11H2,1H3.
What are the key properties of 3-[(4-benzylphenyl)-chloromethyl]-4-methylthiophene?
3-[(4-benzylphenyl)-chloromethyl]-4-methylthiophene has a molecular weight of 312.87 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-benzylphenyl)-chloromethyl]-4-methylthiophene is sourced from PubChem (CID 79809014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).