3-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene

C18H18ClFS — CID 79218194

IUPAC3-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene
SMILESFc1ccc(CC(CCl)CC2CSc3ccccc32)cc1
InChIInChI=1S/C18H18ClFS/c19-11-14(9-13-5-7-16(20)8-6-13)10-15-12-21-18-4-2-1-3-17(15)18/h1-8,14-15H,9-12H2
InChIKeyIMOBULXRXRSCPY-UHFFFAOYSA-N
MW320.86 g/mol
LogP5.50
Rot. Bonds5

About 3-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene

3-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene (PubChem CID 79218194) has the molecular formula C18H18ClFS and a molecular weight of 320.86 g/mol. Its IUPAC name is 3-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene.

Molecular Properties

Compound Name3-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene
PubChem CID79218194
Molecular FormulaC18H18ClFS
Molecular Weight320.86 g/mol
Exact Mass320.08
IUPAC Name3-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene
SMILESFc1ccc(CC(CCl)CC2CSc3ccccc32)cc1
InChIInChI=1S/C18H18ClFS/c19-11-14(9-13-5-7-16(20)8-6-13)10-15-12-21-18-4-2-1-3-17(15)18/h1-8,14-15H,9-12H2
InChIKeyIMOBULXRXRSCPY-UHFFFAOYSA-N
XLogP5.50
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 ≤ 55.50
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
1,2,3,4,4a,9b-Hexahydrodibenzothiophene
CID 50296
2,4-Dichloro-5-phenyl-2,3-dihydro-1-benzothiepine
CID 12433494
2-(2-Phenylethyl)-2,3-dihydro-1-benzothiophene
CID 85763512
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
7,8-Difluoro-10-chloro-10,11-dihydrodibenzo(b,f)thiepine
CID 12271962
10-Chloro-3-fluoro-8-isopropyl-10,11-dihydrodibenzo(b,f)thiepin
CID 13050678
3-(Chloromethyl)-5-fluorobenzo[b]-thiophene
CID 18518175
2-(4-Fluorophenylthio)benzyl chloride
CID 20343965

Frequently Asked Questions

What is the IUPAC name of 3-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene?
The IUPAC name of 3-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene (CID 79218194) is 3-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene.
What is the SMILES notation for 3-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene?
The canonical SMILES for 3-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene is Fc1ccc(CC(CCl)CC2CSc3ccccc32)cc1.
What is the InChIKey of 3-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene?
The InChIKey is IMOBULXRXRSCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFS/c19-11-14(9-13-5-7-16(20)8-6-13)10-15-12-21-18-4-2-1-3-17(15)18/h1-8,14-15H,9-12H2.
What are the key properties of 3-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene?
3-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene has a molecular weight of 320.86 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene is sourced from PubChem (CID 79218194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).