1-(3-chloropropyl)-2-ethoxy-3-(trifluoromethylsulfanyl)benzene

C12H14ClF3OS — CID 166640947

IUPAC1-(3-chloropropyl)-2-ethoxy-3-(trifluoromethylsulfanyl)benzene
SMILESCCOc1c(CCCCl)cccc1SC(F)(F)F
InChIInChI=1S/C12H14ClF3OS/c1-2-17-11-9(6-4-8-13)5-3-7-10(11)18-12(14,15)16/h3,5,7H,2,4,6,8H2,1H3
InChIKeyIJELUOKMQZBNTO-UHFFFAOYSA-N
MW298.76 g/mol
LogP4.87
Rot. Bonds6

About 1-(3-chloropropyl)-2-ethoxy-3-(trifluoromethylsulfanyl)benzene

1-(3-chloropropyl)-2-ethoxy-3-(trifluoromethylsulfanyl)benzene (PubChem CID 166640947) has the molecular formula C12H14ClF3OS and a molecular weight of 298.76 g/mol. Its IUPAC name is 1-(3-chloropropyl)-2-ethoxy-3-(trifluoromethylsulfanyl)benzene.

Molecular Properties

Compound Name1-(3-chloropropyl)-2-ethoxy-3-(trifluoromethylsulfanyl)benzene
PubChem CID166640947
Molecular FormulaC12H14ClF3OS
Molecular Weight298.76 g/mol
Exact Mass298.04
IUPAC Name1-(3-chloropropyl)-2-ethoxy-3-(trifluoromethylsulfanyl)benzene
SMILESCCOc1c(CCCCl)cccc1SC(F)(F)F
InChIInChI=1S/C12H14ClF3OS/c1-2-17-11-9(6-4-8-13)5-3-7-10(11)18-12(14,15)16/h3,5,7H,2,4,6,8H2,1H3
InChIKeyIJELUOKMQZBNTO-UHFFFAOYSA-N
XLogP4.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.76
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[2-ethoxy-3-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166640944
1-bromo-3-(3-chloropropyl)-2-(trifluoromethylsulfanyl)benzene
CID 134616553
2-ethoxy-3-(trifluoromethylsulfanyl)benzoate
CID 170682154
1-chloro-3-[2-ethoxy-6-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170836617
1-ethyl-2-fluoro-3-(trifluoromethylsulfanyl)benzene
CID 123730167
2-ethoxy-1,3-dipropylbenzene
CID 14665558
1-chloro-3-(3-chloropropyl)-2-(difluoromethoxy)benzene
CID 118802304
1-(3-chloropropyl)-3-ethoxy-2-ethylbenzene
CID 118802073
2-ethoxy-3-(trifluoromethylsulfanyl)pyridine
CID 133057907
1-chloro-3-[2-(difluoromethoxy)-3-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 170836532
1-(3-chloropropyl)-2-methoxy-3-methylbenzene
CID 135743349
1-[2,3-bis(trifluoromethylsulfanyl)phenyl]-2-chloro-3-ethylbenzene
CID 123409270

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropropyl)-2-ethoxy-3-(trifluoromethylsulfanyl)benzene?
The IUPAC name of 1-(3-chloropropyl)-2-ethoxy-3-(trifluoromethylsulfanyl)benzene (CID 166640947) is 1-(3-chloropropyl)-2-ethoxy-3-(trifluoromethylsulfanyl)benzene.
What is the SMILES notation for 1-(3-chloropropyl)-2-ethoxy-3-(trifluoromethylsulfanyl)benzene?
The canonical SMILES for 1-(3-chloropropyl)-2-ethoxy-3-(trifluoromethylsulfanyl)benzene is CCOc1c(CCCCl)cccc1SC(F)(F)F.
What is the InChIKey of 1-(3-chloropropyl)-2-ethoxy-3-(trifluoromethylsulfanyl)benzene?
The InChIKey is IJELUOKMQZBNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3OS/c1-2-17-11-9(6-4-8-13)5-3-7-10(11)18-12(14,15)16/h3,5,7H,2,4,6,8H2,1H3.
What are the key properties of 1-(3-chloropropyl)-2-ethoxy-3-(trifluoromethylsulfanyl)benzene?
1-(3-chloropropyl)-2-ethoxy-3-(trifluoromethylsulfanyl)benzene has a molecular weight of 298.76 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropyl)-2-ethoxy-3-(trifluoromethylsulfanyl)benzene is sourced from PubChem (CID 166640947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).