3,4-bis(chloromethyl)-2,5-diphenylthiophene

C18H14Cl2S — CID 11727323

IUPAC3,4-bis(chloromethyl)-2,5-diphenylthiophene
SMILESClCc1c(-c2ccccc2)sc(-c2ccccc2)c1CCl
InChIInChI=1S/C18H14Cl2S/c19-11-15-16(12-20)18(14-9-5-2-6-10-14)21-17(15)13-7-3-1-4-8-13/h1-10H,11-12H2
InChIKeyCZIGLAWPTTXELY-UHFFFAOYSA-N
MW333.28 g/mol
LogP6.56
Rot. Bonds4

About 3,4-bis(chloromethyl)-2,5-diphenylthiophene

3,4-bis(chloromethyl)-2,5-diphenylthiophene (PubChem CID 11727323) has the molecular formula C18H14Cl2S and a molecular weight of 333.28 g/mol. Its IUPAC name is 3,4-bis(chloromethyl)-2,5-diphenylthiophene.

Molecular Properties

Compound Name3,4-bis(chloromethyl)-2,5-diphenylthiophene
PubChem CID11727323
Molecular FormulaC18H14Cl2S
Molecular Weight333.28 g/mol
Exact Mass332.02
IUPAC Name3,4-bis(chloromethyl)-2,5-diphenylthiophene
SMILESClCc1c(-c2ccccc2)sc(-c2ccccc2)c1CCl
InChIInChI=1S/C18H14Cl2S/c19-11-15-16(12-20)18(14-9-5-2-6-10-14)21-17(15)13-7-3-1-4-8-13/h1-10H,11-12H2
InChIKeyCZIGLAWPTTXELY-UHFFFAOYSA-N
XLogP6.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.28
LogP ≤ 56.56
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

4,6,10,12-tetraphenyl-2,5,8,11-tetrathiatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraene
CID 177405834
N-[4-[3,4-diethyl-5-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]thiophen-2-yl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 90057956
2-(chloromethyl)-4-methyl-5-phenyl-1,3-thiazole
CID 114987484
2,5-bis[4-(3,4-dimethyl-5-phenylthiophen-2-yl)phenyl]-3,4-dimethylthiophene
CID 59718202
2,3,5-tris(4-chlorophenyl)-4-phenylthiophene
CID 139964410
2-(chloromethyl)-5-ethyl-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 79007269
1,2-dichloroethane;1,4-diphenylbenzene
CID 174576673
carbonic acid;2,3,4,5-tetraphenylthiophene
CID 23188696
N-[4-[5-[4-(N-[4-[4-[4-[4-(N-[4-[3,4-diethyl-5-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]thiophen-2-yl]phenyl]-4-phenylanilino)phenyl]phenyl]phenyl]phenyl]-4-phenylanilino)phenyl]-3,4-dimethylthiophen-2-yl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 123148058
1-(chloromethyl)-4-phenylbenzene
CID 15463
2-(chloromethyl)azulene
CID 58786145
4-chloro-3-methyl-2-(4-methylphenyl)-5-phenylthiophene
CID 86098596

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(chloromethyl)-2,5-diphenylthiophene?
The IUPAC name of 3,4-bis(chloromethyl)-2,5-diphenylthiophene (CID 11727323) is 3,4-bis(chloromethyl)-2,5-diphenylthiophene.
What is the SMILES notation for 3,4-bis(chloromethyl)-2,5-diphenylthiophene?
The canonical SMILES for 3,4-bis(chloromethyl)-2,5-diphenylthiophene is ClCc1c(-c2ccccc2)sc(-c2ccccc2)c1CCl.
What is the InChIKey of 3,4-bis(chloromethyl)-2,5-diphenylthiophene?
The InChIKey is CZIGLAWPTTXELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2S/c19-11-15-16(12-20)18(14-9-5-2-6-10-14)21-17(15)13-7-3-1-4-8-13/h1-10H,11-12H2.
What are the key properties of 3,4-bis(chloromethyl)-2,5-diphenylthiophene?
3,4-bis(chloromethyl)-2,5-diphenylthiophene has a molecular weight of 333.28 g/mol, XLogP of 6.56, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(chloromethyl)-2,5-diphenylthiophene is sourced from PubChem (CID 11727323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).