2,3-dichloro-3-(3,3,3-trifluoropropylsulfanyl)propane-1-thiol

C6H9Cl2F3S2 — CID 57206065

IUPAC2,3-dichloro-3-(3,3,3-trifluoropropylsulfanyl)propane-1-thiol
SMILESFC(F)(F)CCSC(Cl)C(Cl)CS
InChIInChI=1S/C6H9Cl2F3S2/c7-4(3-12)5(8)13-2-1-6(9,10)11/h4-5,12H,1-3H2
InChIKeyAXMRJJJMAVAOCW-UHFFFAOYSA-N
MW273.17 g/mol
LogP3.77
Rot. Bonds5

About 2,3-dichloro-3-(3,3,3-trifluoropropylsulfanyl)propane-1-thiol

2,3-dichloro-3-(3,3,3-trifluoropropylsulfanyl)propane-1-thiol (PubChem CID 57206065) has the molecular formula C6H9Cl2F3S2 and a molecular weight of 273.17 g/mol. Its IUPAC name is 2,3-dichloro-3-(3,3,3-trifluoropropylsulfanyl)propane-1-thiol.

Molecular Properties

Compound Name2,3-dichloro-3-(3,3,3-trifluoropropylsulfanyl)propane-1-thiol
PubChem CID57206065
Molecular FormulaC6H9Cl2F3S2
Molecular Weight273.17 g/mol
Exact Mass271.95
IUPAC Name2,3-dichloro-3-(3,3,3-trifluoropropylsulfanyl)propane-1-thiol
SMILESFC(F)(F)CCSC(Cl)C(Cl)CS
InChIInChI=1S/C6H9Cl2F3S2/c7-4(3-12)5(8)13-2-1-6(9,10)11/h4-5,12H,1-3H2
InChIKeyAXMRJJJMAVAOCW-UHFFFAOYSA-N
XLogP3.77
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.17
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-Chloropropyl 3,3,3-trifluoropropyl sulfide
CID 86696794
3-Chloropropyl 4,4,4-trifluorobutyl sulphide
CID 88547152
1-(1,3-Dichloropropan-2-ylsulfanyl)-1,3-difluoropropane-2-thiol
CID 90927784
3-(2,3-Dichloropropylsulfanyl)-2,3-difluoropropane-1-thiol
CID 91611785
2-Chloro-3-(2,3-difluoropropylsulfanyl)propane-1-thiol
CID 175244834
1-Chloro-3-(2,2,2-trifluoroethylsulfanyl)propane
CID 104084226
1-Chloro-3-(2,2-difluoroethylsulfanyl)propane
CID 104084249
1-Chloro-3-[2-(trifluoromethylsulfanyl)ethylsulfanyl]propane
CID 116628331

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-3-(3,3,3-trifluoropropylsulfanyl)propane-1-thiol?
The IUPAC name of 2,3-dichloro-3-(3,3,3-trifluoropropylsulfanyl)propane-1-thiol (CID 57206065) is 2,3-dichloro-3-(3,3,3-trifluoropropylsulfanyl)propane-1-thiol.
What is the SMILES notation for 2,3-dichloro-3-(3,3,3-trifluoropropylsulfanyl)propane-1-thiol?
The canonical SMILES for 2,3-dichloro-3-(3,3,3-trifluoropropylsulfanyl)propane-1-thiol is FC(F)(F)CCSC(Cl)C(Cl)CS.
What is the InChIKey of 2,3-dichloro-3-(3,3,3-trifluoropropylsulfanyl)propane-1-thiol?
The InChIKey is AXMRJJJMAVAOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9Cl2F3S2/c7-4(3-12)5(8)13-2-1-6(9,10)11/h4-5,12H,1-3H2.
What are the key properties of 2,3-dichloro-3-(3,3,3-trifluoropropylsulfanyl)propane-1-thiol?
2,3-dichloro-3-(3,3,3-trifluoropropylsulfanyl)propane-1-thiol has a molecular weight of 273.17 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-3-(3,3,3-trifluoropropylsulfanyl)propane-1-thiol is sourced from PubChem (CID 57206065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).