2-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene

C18H18ClFS — CID 79206470

IUPAC2-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene
SMILESFc1cccc(CC(CCl)CC2Cc3ccccc3S2)c1
InChIInChI=1S/C18H18ClFS/c19-12-14(8-13-4-3-6-16(20)9-13)10-17-11-15-5-1-2-7-18(15)21-17/h1-7,9,14,17H,8,10-12H2
InChIKeyWAMQKAWSUWVDJO-UHFFFAOYSA-N
MW320.86 g/mol
LogP5.33
Rot. Bonds5

About 2-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene

2-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene (PubChem CID 79206470) has the molecular formula C18H18ClFS and a molecular weight of 320.86 g/mol. Its IUPAC name is 2-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene.

Molecular Properties

Compound Name2-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene
PubChem CID79206470
Molecular FormulaC18H18ClFS
Molecular Weight320.86 g/mol
Exact Mass320.08
IUPAC Name2-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene
SMILESFc1cccc(CC(CCl)CC2Cc3ccccc3S2)c1
InChIInChI=1S/C18H18ClFS/c19-12-14(8-13-4-3-6-16(20)9-13)10-17-11-15-5-1-2-7-18(15)21-17/h1-7,9,14,17H,8,10-12H2
InChIKeyWAMQKAWSUWVDJO-UHFFFAOYSA-N
XLogP5.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.86
LogP ≤ 55.33
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

1-(Benzylsulfanyl)-2-(chloromethyl)benzene
CID 12507903
2-Phenyl-2,3-dihydrobenzo[b]thiophene
CID 611413
4-Chloromethyl-2-(4-fluoro-phenyl)-thiophene
CID 10242824
5-Chloro-3-ethylsulfanyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepine
CID 12946452
2,4-Dichloro-5-phenyl-2,3-dihydro-1-benzothiepine
CID 12433494
2-(2-Phenylethyl)-2,3-dihydro-1-benzothiophene
CID 85763512
[(2-Chloro-2-phenylethyl)sulfanyl]benzene
CID 13779181
1-Butylsulfanyl-4-[chloro(phenyl)methyl]benzene
CID 134991012
5-Chloro-1-fluoro-5,6-dihydrobenzo[b][1]benzothiepine
CID 12517615
1-(Chloromethyl)-4-fluoro-2-{[4-(propan-2-yl)phenyl]sulfanyl}benzene
CID 13597037
3-Fluoro-6-(phenylthio)-benzyl chloride
CID 12232349
10-Chloro-2-fluoro-10,11-dihydro-dibenzo[b,f]thiepin
CID 12232366

Frequently Asked Questions

What is the IUPAC name of 2-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene?
The IUPAC name of 2-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene (CID 79206470) is 2-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene.
What is the SMILES notation for 2-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene?
The canonical SMILES for 2-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene is Fc1cccc(CC(CCl)CC2Cc3ccccc3S2)c1.
What is the InChIKey of 2-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene?
The InChIKey is WAMQKAWSUWVDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFS/c19-12-14(8-13-4-3-6-16(20)9-13)10-17-11-15-5-1-2-7-18(15)21-17/h1-7,9,14,17H,8,10-12H2.
What are the key properties of 2-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene?
2-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene has a molecular weight of 320.86 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(chloromethyl)-3-(3-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene is sourced from PubChem (CID 79206470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).