1-[2-(chloromethyl)-3-methylbut-1-enyl]-4-(trifluoromethylsulfanyl)benzene

C13H14ClF3S — CID 79334821

IUPAC1-[2-(chloromethyl)-3-methylbut-1-enyl]-4-(trifluoromethylsulfanyl)benzene
SMILESCC(C)C(=Cc1ccc(SC(F)(F)F)cc1)CCl
InChIInChI=1S/C13H14ClF3S/c1-9(2)11(8-14)7-10-3-5-12(6-4-10)18-13(15,16)17/h3-7,9H,8H2,1-2H3
InChIKeyDDNUBNBVQUCESN-UHFFFAOYSA-N
MW294.77 g/mol
LogP5.58
Rot. Bonds4

About 1-[2-(chloromethyl)-3-methylbut-1-enyl]-4-(trifluoromethylsulfanyl)benzene

1-[2-(chloromethyl)-3-methylbut-1-enyl]-4-(trifluoromethylsulfanyl)benzene (PubChem CID 79334821) has the molecular formula C13H14ClF3S and a molecular weight of 294.77 g/mol. Its IUPAC name is 1-[2-(chloromethyl)-3-methylbut-1-enyl]-4-(trifluoromethylsulfanyl)benzene.

Molecular Properties

Compound Name1-[2-(chloromethyl)-3-methylbut-1-enyl]-4-(trifluoromethylsulfanyl)benzene
PubChem CID79334821
Molecular FormulaC13H14ClF3S
Molecular Weight294.77 g/mol
Exact Mass294.05
IUPAC Name1-[2-(chloromethyl)-3-methylbut-1-enyl]-4-(trifluoromethylsulfanyl)benzene
SMILESCC(C)C(=Cc1ccc(SC(F)(F)F)cc1)CCl
InChIInChI=1S/C13H14ClF3S/c1-9(2)11(8-14)7-10-3-5-12(6-4-10)18-13(15,16)17/h3-7,9H,8H2,1-2H3
InChIKeyDDNUBNBVQUCESN-UHFFFAOYSA-N
XLogP5.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.77
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)-3-methylbut-1-enyl]-4-(trifluoromethylsulfanyl)benzene?
The IUPAC name of 1-[2-(chloromethyl)-3-methylbut-1-enyl]-4-(trifluoromethylsulfanyl)benzene (CID 79334821) is 1-[2-(chloromethyl)-3-methylbut-1-enyl]-4-(trifluoromethylsulfanyl)benzene.
What is the SMILES notation for 1-[2-(chloromethyl)-3-methylbut-1-enyl]-4-(trifluoromethylsulfanyl)benzene?
The canonical SMILES for 1-[2-(chloromethyl)-3-methylbut-1-enyl]-4-(trifluoromethylsulfanyl)benzene is CC(C)C(=Cc1ccc(SC(F)(F)F)cc1)CCl.
What is the InChIKey of 1-[2-(chloromethyl)-3-methylbut-1-enyl]-4-(trifluoromethylsulfanyl)benzene?
The InChIKey is DDNUBNBVQUCESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3S/c1-9(2)11(8-14)7-10-3-5-12(6-4-10)18-13(15,16)17/h3-7,9H,8H2,1-2H3.
What are the key properties of 1-[2-(chloromethyl)-3-methylbut-1-enyl]-4-(trifluoromethylsulfanyl)benzene?
1-[2-(chloromethyl)-3-methylbut-1-enyl]-4-(trifluoromethylsulfanyl)benzene has a molecular weight of 294.77 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)-3-methylbut-1-enyl]-4-(trifluoromethylsulfanyl)benzene is sourced from PubChem (CID 79334821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).