1-chloropentane;trifluoromethylsulfanylmethylbenzene

C13H18ClF3S — CID 175332086

IUPAC1-chloropentane;trifluoromethylsulfanylmethylbenzene
SMILESCCCCCCl.FC(F)(F)SCc1ccccc1
InChIInChI=1S/C8H7F3S.C5H11Cl/c9-8(10,11)12-6-7-4-2-1-3-5-7;1-2-3-4-5-6/h1-5H,6H2;2-5H2,1H3
InChIKeyFAVILGUCGNKCLY-UHFFFAOYSA-N
MW298.80 g/mol
LogP5.86
Rot. Bonds5

About 1-chloropentane;trifluoromethylsulfanylmethylbenzene

1-chloropentane;trifluoromethylsulfanylmethylbenzene (PubChem CID 175332086) has the molecular formula C13H18ClF3S and a molecular weight of 298.80 g/mol. Its IUPAC name is 1-chloropentane;trifluoromethylsulfanylmethylbenzene.

Molecular Properties

Compound Name1-chloropentane;trifluoromethylsulfanylmethylbenzene
PubChem CID175332086
Molecular FormulaC13H18ClF3S
Molecular Weight298.80 g/mol
Exact Mass298.08
IUPAC Name1-chloropentane;trifluoromethylsulfanylmethylbenzene
SMILESCCCCCCl.FC(F)(F)SCc1ccccc1
InChIInChI=1S/C8H7F3S.C5H11Cl/c9-8(10,11)12-6-7-4-2-1-3-5-7;1-2-3-4-5-6/h1-5H,6H2;2-5H2,1H3
InChIKeyFAVILGUCGNKCLY-UHFFFAOYSA-N
XLogP5.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.80
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-chloropentane;trifluoromethylsulfanylmethylbenzene?
The IUPAC name of 1-chloropentane;trifluoromethylsulfanylmethylbenzene (CID 175332086) is 1-chloropentane;trifluoromethylsulfanylmethylbenzene.
What is the SMILES notation for 1-chloropentane;trifluoromethylsulfanylmethylbenzene?
The canonical SMILES for 1-chloropentane;trifluoromethylsulfanylmethylbenzene is CCCCCCl.FC(F)(F)SCc1ccccc1.
What is the InChIKey of 1-chloropentane;trifluoromethylsulfanylmethylbenzene?
The InChIKey is FAVILGUCGNKCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3S.C5H11Cl/c9-8(10,11)12-6-7-4-2-1-3-5-7;1-2-3-4-5-6/h1-5H,6H2;2-5H2,1H3.
What are the key properties of 1-chloropentane;trifluoromethylsulfanylmethylbenzene?
1-chloropentane;trifluoromethylsulfanylmethylbenzene has a molecular weight of 298.80 g/mol, XLogP of 5.86, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropentane;trifluoromethylsulfanylmethylbenzene is sourced from PubChem (CID 175332086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).