2-chloro-3-(2,3-difluoropropylsulfanyl)propane-1-thiol

C6H11ClF2S2 — CID 175244834

IUPAC2-chloro-3-(2,3-difluoropropylsulfanyl)propane-1-thiol
SMILESFCC(F)CSCC(Cl)CS
InChIInChI=1S/C6H11ClF2S2/c7-5(2-10)3-11-4-6(9)1-8/h5-6,10H,1-4H2
InChIKeyWJXZVLXDMLMPCC-UHFFFAOYSA-N
MW220.74 g/mol
LogP2.56
Rot. Bonds6

About 2-chloro-3-(2,3-difluoropropylsulfanyl)propane-1-thiol

2-chloro-3-(2,3-difluoropropylsulfanyl)propane-1-thiol (PubChem CID 175244834) has the molecular formula C6H11ClF2S2 and a molecular weight of 220.74 g/mol. Its IUPAC name is 2-chloro-3-(2,3-difluoropropylsulfanyl)propane-1-thiol.

Molecular Properties

Compound Name2-chloro-3-(2,3-difluoropropylsulfanyl)propane-1-thiol
PubChem CID175244834
Molecular FormulaC6H11ClF2S2
Molecular Weight220.74 g/mol
Exact Mass220.00
IUPAC Name2-chloro-3-(2,3-difluoropropylsulfanyl)propane-1-thiol
SMILESFCC(F)CSCC(Cl)CS
InChIInChI=1S/C6H11ClF2S2/c7-5(2-10)3-11-4-6(9)1-8/h5-6,10H,1-4H2
InChIKeyWJXZVLXDMLMPCC-UHFFFAOYSA-N
XLogP2.56
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.74
LogP ≤ 52.56
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(2,3-difluoropropylsulfanyl)propane-1-thiol?
The IUPAC name of 2-chloro-3-(2,3-difluoropropylsulfanyl)propane-1-thiol (CID 175244834) is 2-chloro-3-(2,3-difluoropropylsulfanyl)propane-1-thiol.
What is the SMILES notation for 2-chloro-3-(2,3-difluoropropylsulfanyl)propane-1-thiol?
The canonical SMILES for 2-chloro-3-(2,3-difluoropropylsulfanyl)propane-1-thiol is FCC(F)CSCC(Cl)CS.
What is the InChIKey of 2-chloro-3-(2,3-difluoropropylsulfanyl)propane-1-thiol?
The InChIKey is WJXZVLXDMLMPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11ClF2S2/c7-5(2-10)3-11-4-6(9)1-8/h5-6,10H,1-4H2.
What are the key properties of 2-chloro-3-(2,3-difluoropropylsulfanyl)propane-1-thiol?
2-chloro-3-(2,3-difluoropropylsulfanyl)propane-1-thiol has a molecular weight of 220.74 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(2,3-difluoropropylsulfanyl)propane-1-thiol is sourced from PubChem (CID 175244834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).