2-[(1-chloro-2,2,2-trifluoroethyl)sulfanylmethyl]furan

C7H6ClF3OS — CID 122232644

IUPAC2-[(1-chloro-2,2,2-trifluoroethyl)sulfanylmethyl]furan
SMILESFC(F)(F)C(Cl)SCc1ccco1
InChIInChI=1S/C7H6ClF3OS/c8-6(7(9,10)11)13-4-5-2-1-3-12-5/h1-3,6H,4H2
InChIKeyCEESMMABEMIOJM-UHFFFAOYSA-N
MW230.64 g/mol
LogP3.64
Rot. Bonds3

About 2-[(1-chloro-2,2,2-trifluoroethyl)sulfanylmethyl]furan

2-[(1-chloro-2,2,2-trifluoroethyl)sulfanylmethyl]furan (PubChem CID 122232644) has the molecular formula C7H6ClF3OS and a molecular weight of 230.64 g/mol. Its IUPAC name is 2-[(1-chloro-2,2,2-trifluoroethyl)sulfanylmethyl]furan.

Molecular Properties

Compound Name2-[(1-chloro-2,2,2-trifluoroethyl)sulfanylmethyl]furan
PubChem CID122232644
Molecular FormulaC7H6ClF3OS
Molecular Weight230.64 g/mol
Exact Mass229.98
IUPAC Name2-[(1-chloro-2,2,2-trifluoroethyl)sulfanylmethyl]furan
SMILESFC(F)(F)C(Cl)SCc1ccco1
InChIInChI=1S/C7H6ClF3OS/c8-6(7(9,10)11)13-4-5-2-1-3-12-5/h1-3,6H,4H2
InChIKeyCEESMMABEMIOJM-UHFFFAOYSA-N
XLogP3.64
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.64
LogP ≤ 53.64
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 2-[(1-chloro-2,2,2-trifluoroethyl)sulfanylmethyl]furan?
The IUPAC name of 2-[(1-chloro-2,2,2-trifluoroethyl)sulfanylmethyl]furan (CID 122232644) is 2-[(1-chloro-2,2,2-trifluoroethyl)sulfanylmethyl]furan.
What is the SMILES notation for 2-[(1-chloro-2,2,2-trifluoroethyl)sulfanylmethyl]furan?
The canonical SMILES for 2-[(1-chloro-2,2,2-trifluoroethyl)sulfanylmethyl]furan is FC(F)(F)C(Cl)SCc1ccco1.
What is the InChIKey of 2-[(1-chloro-2,2,2-trifluoroethyl)sulfanylmethyl]furan?
The InChIKey is CEESMMABEMIOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClF3OS/c8-6(7(9,10)11)13-4-5-2-1-3-12-5/h1-3,6H,4H2.
What are the key properties of 2-[(1-chloro-2,2,2-trifluoroethyl)sulfanylmethyl]furan?
2-[(1-chloro-2,2,2-trifluoroethyl)sulfanylmethyl]furan has a molecular weight of 230.64 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-chloro-2,2,2-trifluoroethyl)sulfanylmethyl]furan is sourced from PubChem (CID 122232644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).