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

C17H16ClFS — CID 79433228

IUPAC3-[3-chloro-2-(3-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene
SMILESFc1cccc(C(CCl)CC2CSc3ccccc32)c1
InChIInChI=1S/C17H16ClFS/c18-10-13(12-4-3-5-15(19)9-12)8-14-11-20-17-7-2-1-6-16(14)17/h1-7,9,13-14H,8,10-11H2
InChIKeyWKHIAKRDLSWQCR-UHFFFAOYSA-N
MW306.83 g/mol
LogP5.43
Rot. Bonds4

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

3-[3-chloro-2-(3-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene (PubChem CID 79433228) has the molecular formula C17H16ClFS and a molecular weight of 306.83 g/mol. Its IUPAC name is 3-[3-chloro-2-(3-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene.

Molecular Properties

Compound Name3-[3-chloro-2-(3-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene
PubChem CID79433228
Molecular FormulaC17H16ClFS
Molecular Weight306.83 g/mol
Exact Mass306.06
IUPAC Name3-[3-chloro-2-(3-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene
SMILESFc1cccc(C(CCl)CC2CSc3ccccc32)c1
InChIInChI=1S/C17H16ClFS/c18-10-13(12-4-3-5-15(19)9-12)8-14-11-20-17-7-2-1-6-16(14)17/h1-7,9,13-14H,8,10-11H2
InChIKeyWKHIAKRDLSWQCR-UHFFFAOYSA-N
XLogP5.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.83
LogP ≤ 55.43
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-[3-chloro-2-(3-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene?
The IUPAC name of 3-[3-chloro-2-(3-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene (CID 79433228) is 3-[3-chloro-2-(3-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene.
What is the SMILES notation for 3-[3-chloro-2-(3-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene?
The canonical SMILES for 3-[3-chloro-2-(3-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene is Fc1cccc(C(CCl)CC2CSc3ccccc32)c1.
What is the InChIKey of 3-[3-chloro-2-(3-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene?
The InChIKey is WKHIAKRDLSWQCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFS/c18-10-13(12-4-3-5-15(19)9-12)8-14-11-20-17-7-2-1-6-16(14)17/h1-7,9,13-14H,8,10-11H2.
What are the key properties of 3-[3-chloro-2-(3-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene?
3-[3-chloro-2-(3-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene has a molecular weight of 306.83 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-2-(3-fluorophenyl)propyl]-2,3-dihydro-1-benzothiophene is sourced from PubChem (CID 79433228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).