1-(2-chloro-2-fluoroethyl)sulfanyl-2,2,2-trifluoroethanethiol

C4H5ClF4S2 — CID 90966615

IUPAC1-(2-chloro-2-fluoroethyl)sulfanyl-2,2,2-trifluoroethanethiol
SMILESFC(Cl)CSC(S)C(F)(F)F
InChIInChI=1S/C4H5ClF4S2/c5-2(6)1-11-3(10)4(7,8)9/h2-3,10H,1H2
InChIKeyRQCOEYFEOVPZHP-UHFFFAOYSA-N
MW228.66 g/mol
LogP3.07
Rot. Bonds3

About 1-(2-chloro-2-fluoroethyl)sulfanyl-2,2,2-trifluoroethanethiol

1-(2-chloro-2-fluoroethyl)sulfanyl-2,2,2-trifluoroethanethiol (PubChem CID 90966615) has the molecular formula C4H5ClF4S2 and a molecular weight of 228.66 g/mol. Its IUPAC name is 1-(2-chloro-2-fluoroethyl)sulfanyl-2,2,2-trifluoroethanethiol.

Molecular Properties

Compound Name1-(2-chloro-2-fluoroethyl)sulfanyl-2,2,2-trifluoroethanethiol
PubChem CID90966615
Molecular FormulaC4H5ClF4S2
Molecular Weight228.66 g/mol
Exact Mass227.95
IUPAC Name1-(2-chloro-2-fluoroethyl)sulfanyl-2,2,2-trifluoroethanethiol
SMILESFC(Cl)CSC(S)C(F)(F)F
InChIInChI=1S/C4H5ClF4S2/c5-2(6)1-11-3(10)4(7,8)9/h2-3,10H,1H2
InChIKeyRQCOEYFEOVPZHP-UHFFFAOYSA-N
XLogP3.07
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.66
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-2-fluoroethyl)sulfanyl-2,2,2-trifluoroethanethiol?
The IUPAC name of 1-(2-chloro-2-fluoroethyl)sulfanyl-2,2,2-trifluoroethanethiol (CID 90966615) is 1-(2-chloro-2-fluoroethyl)sulfanyl-2,2,2-trifluoroethanethiol.
What is the SMILES notation for 1-(2-chloro-2-fluoroethyl)sulfanyl-2,2,2-trifluoroethanethiol?
The canonical SMILES for 1-(2-chloro-2-fluoroethyl)sulfanyl-2,2,2-trifluoroethanethiol is FC(Cl)CSC(S)C(F)(F)F.
What is the InChIKey of 1-(2-chloro-2-fluoroethyl)sulfanyl-2,2,2-trifluoroethanethiol?
The InChIKey is RQCOEYFEOVPZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5ClF4S2/c5-2(6)1-11-3(10)4(7,8)9/h2-3,10H,1H2.
What are the key properties of 1-(2-chloro-2-fluoroethyl)sulfanyl-2,2,2-trifluoroethanethiol?
1-(2-chloro-2-fluoroethyl)sulfanyl-2,2,2-trifluoroethanethiol has a molecular weight of 228.66 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-2-fluoroethyl)sulfanyl-2,2,2-trifluoroethanethiol is sourced from PubChem (CID 90966615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).