(1,1-dichloro-2,2,2-trifluoroethyl)sulfanylmethylbenzene

C9H7Cl2F3S — CID 10978693

IUPAC(1,1-dichloro-2,2,2-trifluoroethyl)sulfanylmethylbenzene
SMILESFC(F)(F)C(Cl)(Cl)SCc1ccccc1
InChIInChI=1S/C9H7Cl2F3S/c10-8(11,9(12,13)14)15-6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyBQTAMMQQMCFYMY-UHFFFAOYSA-N
MW275.12 g/mol
LogP4.61
Rot. Bonds3

About (1,1-dichloro-2,2,2-trifluoroethyl)sulfanylmethylbenzene

(1,1-dichloro-2,2,2-trifluoroethyl)sulfanylmethylbenzene (PubChem CID 10978693) has the molecular formula C9H7Cl2F3S and a molecular weight of 275.12 g/mol. Its IUPAC name is (1,1-dichloro-2,2,2-trifluoroethyl)sulfanylmethylbenzene.

Molecular Properties

Compound Name(1,1-dichloro-2,2,2-trifluoroethyl)sulfanylmethylbenzene
PubChem CID10978693
Molecular FormulaC9H7Cl2F3S
Molecular Weight275.12 g/mol
Exact Mass273.96
IUPAC Name(1,1-dichloro-2,2,2-trifluoroethyl)sulfanylmethylbenzene
SMILESFC(F)(F)C(Cl)(Cl)SCc1ccccc1
InChIInChI=1S/C9H7Cl2F3S/c10-8(11,9(12,13)14)15-6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyBQTAMMQQMCFYMY-UHFFFAOYSA-N
XLogP4.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.12
LogP ≤ 54.61
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 (1,1-dichloro-2,2,2-trifluoroethyl)sulfanylmethylbenzene?
The IUPAC name of (1,1-dichloro-2,2,2-trifluoroethyl)sulfanylmethylbenzene (CID 10978693) is (1,1-dichloro-2,2,2-trifluoroethyl)sulfanylmethylbenzene.
What is the SMILES notation for (1,1-dichloro-2,2,2-trifluoroethyl)sulfanylmethylbenzene?
The canonical SMILES for (1,1-dichloro-2,2,2-trifluoroethyl)sulfanylmethylbenzene is FC(F)(F)C(Cl)(Cl)SCc1ccccc1.
What is the InChIKey of (1,1-dichloro-2,2,2-trifluoroethyl)sulfanylmethylbenzene?
The InChIKey is BQTAMMQQMCFYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2F3S/c10-8(11,9(12,13)14)15-6-7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of (1,1-dichloro-2,2,2-trifluoroethyl)sulfanylmethylbenzene?
(1,1-dichloro-2,2,2-trifluoroethyl)sulfanylmethylbenzene has a molecular weight of 275.12 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dichloro-2,2,2-trifluoroethyl)sulfanylmethylbenzene is sourced from PubChem (CID 10978693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).