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

C4H5Cl2F3S2 — CID 57266141

IUPAC2-chloro-1-(2-chloro-2-fluoroethyl)sulfanyl-2,2-difluoroethanethiol
SMILESFC(Cl)CSC(S)C(F)(F)Cl
InChIInChI=1S/C4H5Cl2F3S2/c5-2(7)1-11-3(10)4(6,8)9/h2-3,10H,1H2
InChIKeyZJVOXHWQYGPHNK-UHFFFAOYSA-N
MW245.12 g/mol
LogP3.34
Rot. Bonds4

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

2-chloro-1-(2-chloro-2-fluoroethyl)sulfanyl-2,2-difluoroethanethiol (PubChem CID 57266141) has the molecular formula C4H5Cl2F3S2 and a molecular weight of 245.12 g/mol. Its IUPAC name is 2-chloro-1-(2-chloro-2-fluoroethyl)sulfanyl-2,2-difluoroethanethiol.

Molecular Properties

Compound Name2-chloro-1-(2-chloro-2-fluoroethyl)sulfanyl-2,2-difluoroethanethiol
PubChem CID57266141
Molecular FormulaC4H5Cl2F3S2
Molecular Weight245.12 g/mol
Exact Mass243.92
IUPAC Name2-chloro-1-(2-chloro-2-fluoroethyl)sulfanyl-2,2-difluoroethanethiol
SMILESFC(Cl)CSC(S)C(F)(F)Cl
InChIInChI=1S/C4H5Cl2F3S2/c5-2(7)1-11-3(10)4(6,8)9/h2-3,10H,1H2
InChIKeyZJVOXHWQYGPHNK-UHFFFAOYSA-N
XLogP3.34
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.12
LogP ≤ 53.34
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 2-chloro-1-(2-chloro-2-fluoroethyl)sulfanyl-2,2-difluoroethanethiol?
The IUPAC name of 2-chloro-1-(2-chloro-2-fluoroethyl)sulfanyl-2,2-difluoroethanethiol (CID 57266141) is 2-chloro-1-(2-chloro-2-fluoroethyl)sulfanyl-2,2-difluoroethanethiol.
What is the SMILES notation for 2-chloro-1-(2-chloro-2-fluoroethyl)sulfanyl-2,2-difluoroethanethiol?
The canonical SMILES for 2-chloro-1-(2-chloro-2-fluoroethyl)sulfanyl-2,2-difluoroethanethiol is FC(Cl)CSC(S)C(F)(F)Cl.
What is the InChIKey of 2-chloro-1-(2-chloro-2-fluoroethyl)sulfanyl-2,2-difluoroethanethiol?
The InChIKey is ZJVOXHWQYGPHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5Cl2F3S2/c5-2(7)1-11-3(10)4(6,8)9/h2-3,10H,1H2.
What are the key properties of 2-chloro-1-(2-chloro-2-fluoroethyl)sulfanyl-2,2-difluoroethanethiol?
2-chloro-1-(2-chloro-2-fluoroethyl)sulfanyl-2,2-difluoroethanethiol has a molecular weight of 245.12 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(2-chloro-2-fluoroethyl)sulfanyl-2,2-difluoroethanethiol is sourced from PubChem (CID 57266141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).