2,2,2-trichloro-1-(2-chloro-2-fluoroethyl)sulfanylethanethiol

C4H5Cl4FS2 — CID 90702998

IUPAC2,2,2-trichloro-1-(2-chloro-2-fluoroethyl)sulfanylethanethiol
SMILESFC(Cl)CSC(S)C(Cl)(Cl)Cl
InChIInChI=1S/C4H5Cl4FS2/c5-2(9)1-11-3(10)4(6,7)8/h2-3,10H,1H2
InChIKeySJQYCWDHEZKSMO-UHFFFAOYSA-N
MW278.03 g/mol
LogP3.88
Rot. Bonds3

About 2,2,2-trichloro-1-(2-chloro-2-fluoroethyl)sulfanylethanethiol

2,2,2-trichloro-1-(2-chloro-2-fluoroethyl)sulfanylethanethiol (PubChem CID 90702998) has the molecular formula C4H5Cl4FS2 and a molecular weight of 278.03 g/mol. Its IUPAC name is 2,2,2-trichloro-1-(2-chloro-2-fluoroethyl)sulfanylethanethiol.

Molecular Properties

Compound Name2,2,2-trichloro-1-(2-chloro-2-fluoroethyl)sulfanylethanethiol
PubChem CID90702998
Molecular FormulaC4H5Cl4FS2
Molecular Weight278.03 g/mol
Exact Mass275.86
IUPAC Name2,2,2-trichloro-1-(2-chloro-2-fluoroethyl)sulfanylethanethiol
SMILESFC(Cl)CSC(S)C(Cl)(Cl)Cl
InChIInChI=1S/C4H5Cl4FS2/c5-2(9)1-11-3(10)4(6,7)8/h2-3,10H,1H2
InChIKeySJQYCWDHEZKSMO-UHFFFAOYSA-N
XLogP3.88
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.03
LogP ≤ 53.88
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'}

Analyze 2,2,2-trichloro-1-(2-chloro-2-fluoroethyl)sulfanylethanethiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-1-(2-chloro-2,2-difluoroethyl)sulfanyl-2-fluoroethanethiol
CID 173323507
1-chloro-1-fluoro-2-iodoethane
CID 23262231
1,1,3-trichloro-1,3-difluoropropane
CID 23295392
1-chloro-1,1-difluoroethane;chloro(difluoro)methane;dichloro(difluoro)methane
CID 157380637
1,1,1,3-tetrachloro-2,3-difluoropropane
CID 163360426
1,1,2-trichloroethane-1,2-dithiol
CID 149434978
2-bromo-1-chloro-1-fluoroethane
CID 13299939
chloro(trifluoro)methane;1,1-difluoroethane
CID 161180973
chloro(difluoro)methane;dichloro(difluoro)methane;trichloro(fluoro)methane
CID 19892956
2-chloro-1,1,1-trifluoroethane;1,2-dichloro-1-fluoroethane
CID 157357085
3-(2,3-dichloropropylsulfanyl)-2,3-difluoropropane-1-thiol
CID 91611785
chloro(difluoro)methane
CID 102425690

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-1-(2-chloro-2-fluoroethyl)sulfanylethanethiol?
The IUPAC name of 2,2,2-trichloro-1-(2-chloro-2-fluoroethyl)sulfanylethanethiol (CID 90702998) is 2,2,2-trichloro-1-(2-chloro-2-fluoroethyl)sulfanylethanethiol.
What is the SMILES notation for 2,2,2-trichloro-1-(2-chloro-2-fluoroethyl)sulfanylethanethiol?
The canonical SMILES for 2,2,2-trichloro-1-(2-chloro-2-fluoroethyl)sulfanylethanethiol is FC(Cl)CSC(S)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloro-1-(2-chloro-2-fluoroethyl)sulfanylethanethiol?
The InChIKey is SJQYCWDHEZKSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5Cl4FS2/c5-2(9)1-11-3(10)4(6,7)8/h2-3,10H,1H2.
What are the key properties of 2,2,2-trichloro-1-(2-chloro-2-fluoroethyl)sulfanylethanethiol?
2,2,2-trichloro-1-(2-chloro-2-fluoroethyl)sulfanylethanethiol has a molecular weight of 278.03 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-1-(2-chloro-2-fluoroethyl)sulfanylethanethiol is sourced from PubChem (CID 90702998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).