1-(3-chloropropyl)-3-iodo-5-(trifluoromethylsulfanyl)benzene

C10H9ClF3IS — CID 134638535

IUPAC1-(3-chloropropyl)-3-iodo-5-(trifluoromethylsulfanyl)benzene
SMILESFC(F)(F)Sc1cc(I)cc(CCCCl)c1
InChIInChI=1S/C10H9ClF3IS/c11-3-1-2-7-4-8(15)6-9(5-7)16-10(12,13)14/h4-6H,1-3H2
InChIKeyLKCSGWLROZTCSN-UHFFFAOYSA-N
MW380.60 g/mol
LogP5.07
Rot. Bonds4

About 1-(3-chloropropyl)-3-iodo-5-(trifluoromethylsulfanyl)benzene

1-(3-chloropropyl)-3-iodo-5-(trifluoromethylsulfanyl)benzene (PubChem CID 134638535) has the molecular formula C10H9ClF3IS and a molecular weight of 380.60 g/mol. Its IUPAC name is 1-(3-chloropropyl)-3-iodo-5-(trifluoromethylsulfanyl)benzene.

Molecular Properties

Compound Name1-(3-chloropropyl)-3-iodo-5-(trifluoromethylsulfanyl)benzene
PubChem CID134638535
Molecular FormulaC10H9ClF3IS
Molecular Weight380.60 g/mol
Exact Mass379.91
IUPAC Name1-(3-chloropropyl)-3-iodo-5-(trifluoromethylsulfanyl)benzene
SMILESFC(F)(F)Sc1cc(I)cc(CCCCl)c1
InChIInChI=1S/C10H9ClF3IS/c11-3-1-2-7-4-8(15)6-9(5-7)16-10(12,13)14/h4-6H,1-3H2
InChIKeyLKCSGWLROZTCSN-UHFFFAOYSA-N
XLogP5.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.60
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropropyl)-3-iodo-5-(trifluoromethylsulfanyl)benzene?
The IUPAC name of 1-(3-chloropropyl)-3-iodo-5-(trifluoromethylsulfanyl)benzene (CID 134638535) is 1-(3-chloropropyl)-3-iodo-5-(trifluoromethylsulfanyl)benzene.
What is the SMILES notation for 1-(3-chloropropyl)-3-iodo-5-(trifluoromethylsulfanyl)benzene?
The canonical SMILES for 1-(3-chloropropyl)-3-iodo-5-(trifluoromethylsulfanyl)benzene is FC(F)(F)Sc1cc(I)cc(CCCCl)c1.
What is the InChIKey of 1-(3-chloropropyl)-3-iodo-5-(trifluoromethylsulfanyl)benzene?
The InChIKey is LKCSGWLROZTCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF3IS/c11-3-1-2-7-4-8(15)6-9(5-7)16-10(12,13)14/h4-6H,1-3H2.
What are the key properties of 1-(3-chloropropyl)-3-iodo-5-(trifluoromethylsulfanyl)benzene?
1-(3-chloropropyl)-3-iodo-5-(trifluoromethylsulfanyl)benzene has a molecular weight of 380.60 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropyl)-3-iodo-5-(trifluoromethylsulfanyl)benzene is sourced from PubChem (CID 134638535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).