(1-chloro-3,3,3-trifluoro-2-phenylmethoxypropyl)sulfanylbenzene

C16H14ClF3OS — CID 139618229

IUPAC(1-chloro-3,3,3-trifluoro-2-phenylmethoxypropyl)sulfanylbenzene
SMILESFC(F)(F)C(OCc1ccccc1)C(Cl)Sc1ccccc1
InChIInChI=1S/C16H14ClF3OS/c17-15(22-13-9-5-2-6-10-13)14(16(18,19)20)21-11-12-7-3-1-4-8-12/h1-10,14-15H,11H2
InChIKeyQJSIWCMAAZRDQT-UHFFFAOYSA-N
MW346.80 g/mol
LogP5.49
Rot. Bonds6

About (1-chloro-3,3,3-trifluoro-2-phenylmethoxypropyl)sulfanylbenzene

(1-chloro-3,3,3-trifluoro-2-phenylmethoxypropyl)sulfanylbenzene (PubChem CID 139618229) has the molecular formula C16H14ClF3OS and a molecular weight of 346.80 g/mol. Its IUPAC name is (1-chloro-3,3,3-trifluoro-2-phenylmethoxypropyl)sulfanylbenzene.

Molecular Properties

Compound Name(1-chloro-3,3,3-trifluoro-2-phenylmethoxypropyl)sulfanylbenzene
PubChem CID139618229
Molecular FormulaC16H14ClF3OS
Molecular Weight346.80 g/mol
Exact Mass346.04
IUPAC Name(1-chloro-3,3,3-trifluoro-2-phenylmethoxypropyl)sulfanylbenzene
SMILESFC(F)(F)C(OCc1ccccc1)C(Cl)Sc1ccccc1
InChIInChI=1S/C16H14ClF3OS/c17-15(22-13-9-5-2-6-10-13)14(16(18,19)20)21-11-12-7-3-1-4-8-12/h1-10,14-15H,11H2
InChIKeyQJSIWCMAAZRDQT-UHFFFAOYSA-N
XLogP5.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.80
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-chloro-3,3,3-trifluoro-2-phenylmethoxypropyl)sulfanylbenzene?
The IUPAC name of (1-chloro-3,3,3-trifluoro-2-phenylmethoxypropyl)sulfanylbenzene (CID 139618229) is (1-chloro-3,3,3-trifluoro-2-phenylmethoxypropyl)sulfanylbenzene.
What is the SMILES notation for (1-chloro-3,3,3-trifluoro-2-phenylmethoxypropyl)sulfanylbenzene?
The canonical SMILES for (1-chloro-3,3,3-trifluoro-2-phenylmethoxypropyl)sulfanylbenzene is FC(F)(F)C(OCc1ccccc1)C(Cl)Sc1ccccc1.
What is the InChIKey of (1-chloro-3,3,3-trifluoro-2-phenylmethoxypropyl)sulfanylbenzene?
The InChIKey is QJSIWCMAAZRDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3OS/c17-15(22-13-9-5-2-6-10-13)14(16(18,19)20)21-11-12-7-3-1-4-8-12/h1-10,14-15H,11H2.
What are the key properties of (1-chloro-3,3,3-trifluoro-2-phenylmethoxypropyl)sulfanylbenzene?
(1-chloro-3,3,3-trifluoro-2-phenylmethoxypropyl)sulfanylbenzene has a molecular weight of 346.80 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-3,3,3-trifluoro-2-phenylmethoxypropyl)sulfanylbenzene is sourced from PubChem (CID 139618229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).