2-chloro-6-fluoro-3-methyl-2,3-dihydro-1-benzothiophene

C9H8ClFS — CID 142164228

IUPAC2-chloro-6-fluoro-3-methyl-2,3-dihydro-1-benzothiophene
SMILESCC1c2ccc(F)cc2SC1Cl
InChIInChI=1S/C9H8ClFS/c1-5-7-3-2-6(11)4-8(7)12-9(5)10/h2-5,9H,1H3
InChIKeyFZFMUWMCLUSZIJ-UHFFFAOYSA-N
MW202.68 g/mol
LogP3.60
Rot. Bonds

About 2-chloro-6-fluoro-3-methyl-2,3-dihydro-1-benzothiophene

2-chloro-6-fluoro-3-methyl-2,3-dihydro-1-benzothiophene (PubChem CID 142164228) has the molecular formula C9H8ClFS and a molecular weight of 202.68 g/mol. Its IUPAC name is 2-chloro-6-fluoro-3-methyl-2,3-dihydro-1-benzothiophene.

Molecular Properties

Compound Name2-chloro-6-fluoro-3-methyl-2,3-dihydro-1-benzothiophene
PubChem CID142164228
Molecular FormulaC9H8ClFS
Molecular Weight202.68 g/mol
Exact Mass202.00
IUPAC Name2-chloro-6-fluoro-3-methyl-2,3-dihydro-1-benzothiophene
SMILESCC1c2ccc(F)cc2SC1Cl
InChIInChI=1S/C9H8ClFS/c1-5-7-3-2-6(11)4-8(7)12-9(5)10/h2-5,9H,1H3
InChIKeyFZFMUWMCLUSZIJ-UHFFFAOYSA-N
XLogP3.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.68
LogP ≤ 53.60
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-(Chloromethyl)-2-(ethylsulfanyl)benzene
CID 12888292
1,2,3,4,4a,9b-Hexahydrodibenzothiophene
CID 50296
3-Methyl-2,3-dihydro-1-benzothiophene
CID 585265
3-Ethyl-2,3-dihydrobenzothiophene
CID 44719301
2-(2-Methylpropyl)-2,3-dihydro-1-benzothiophene
CID 85763511
4-Chloromethyl-2-(4-fluoro-phenyl)-thiophene
CID 10242824
3,3-dimethyl-2H-1-benzothiophene
CID 10920863
1-(Chloromethyl)-4-fluoro-2-{[4-(propan-2-yl)phenyl]sulfanyl}benzene
CID 13597037
1-(1-Chloro-2,2,2-trifluoroethyl)sulfanyl-4-propan-2-ylbenzene
CID 122232643
5-(Trifluoromethyl)-4a,9b-dihydrodibenzothiophen-5-ium
CID 16213260
3-(Chloromethyl)-5-fluorobenzo[b]-thiophene
CID 18518175
(4-Fluorophenyl)(2-thienyl)methylchloride
CID 19802549

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-fluoro-3-methyl-2,3-dihydro-1-benzothiophene?
The IUPAC name of 2-chloro-6-fluoro-3-methyl-2,3-dihydro-1-benzothiophene (CID 142164228) is 2-chloro-6-fluoro-3-methyl-2,3-dihydro-1-benzothiophene.
What is the SMILES notation for 2-chloro-6-fluoro-3-methyl-2,3-dihydro-1-benzothiophene?
The canonical SMILES for 2-chloro-6-fluoro-3-methyl-2,3-dihydro-1-benzothiophene is CC1c2ccc(F)cc2SC1Cl.
What is the InChIKey of 2-chloro-6-fluoro-3-methyl-2,3-dihydro-1-benzothiophene?
The InChIKey is FZFMUWMCLUSZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFS/c1-5-7-3-2-6(11)4-8(7)12-9(5)10/h2-5,9H,1H3.
What are the key properties of 2-chloro-6-fluoro-3-methyl-2,3-dihydro-1-benzothiophene?
2-chloro-6-fluoro-3-methyl-2,3-dihydro-1-benzothiophene has a molecular weight of 202.68 g/mol, XLogP of 3.60, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-fluoro-3-methyl-2,3-dihydro-1-benzothiophene is sourced from PubChem (CID 142164228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).