3-(2,3-dichloropropylsulfanyl)-2,3-difluoropropane-1-thiol

C6H10Cl2F2S2 — CID 91611785

IUPAC3-(2,3-dichloropropylsulfanyl)-2,3-difluoropropane-1-thiol
SMILESFC(CS)C(F)SCC(Cl)CCl
InChIInChI=1S/C6H10Cl2F2S2/c7-1-4(8)3-12-6(10)5(9)2-11/h4-6,11H,1-3H2
InChIKeyNCAQDOMFCUTHCV-UHFFFAOYSA-N
MW255.18 g/mol
LogP3.13
Rot. Bonds6

About 3-(2,3-dichloropropylsulfanyl)-2,3-difluoropropane-1-thiol

3-(2,3-dichloropropylsulfanyl)-2,3-difluoropropane-1-thiol (PubChem CID 91611785) has the molecular formula C6H10Cl2F2S2 and a molecular weight of 255.18 g/mol. Its IUPAC name is 3-(2,3-dichloropropylsulfanyl)-2,3-difluoropropane-1-thiol.

Molecular Properties

Compound Name3-(2,3-dichloropropylsulfanyl)-2,3-difluoropropane-1-thiol
PubChem CID91611785
Molecular FormulaC6H10Cl2F2S2
Molecular Weight255.18 g/mol
Exact Mass253.96
IUPAC Name3-(2,3-dichloropropylsulfanyl)-2,3-difluoropropane-1-thiol
SMILESFC(CS)C(F)SCC(Cl)CCl
InChIInChI=1S/C6H10Cl2F2S2/c7-1-4(8)3-12-6(10)5(9)2-11/h4-6,11H,1-3H2
InChIKeyNCAQDOMFCUTHCV-UHFFFAOYSA-N
XLogP3.13
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.18
LogP ≤ 53.13
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 3-(2,3-dichloropropylsulfanyl)-2,3-difluoropropane-1-thiol?
The IUPAC name of 3-(2,3-dichloropropylsulfanyl)-2,3-difluoropropane-1-thiol (CID 91611785) is 3-(2,3-dichloropropylsulfanyl)-2,3-difluoropropane-1-thiol.
What is the SMILES notation for 3-(2,3-dichloropropylsulfanyl)-2,3-difluoropropane-1-thiol?
The canonical SMILES for 3-(2,3-dichloropropylsulfanyl)-2,3-difluoropropane-1-thiol is FC(CS)C(F)SCC(Cl)CCl.
What is the InChIKey of 3-(2,3-dichloropropylsulfanyl)-2,3-difluoropropane-1-thiol?
The InChIKey is NCAQDOMFCUTHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10Cl2F2S2/c7-1-4(8)3-12-6(10)5(9)2-11/h4-6,11H,1-3H2.
What are the key properties of 3-(2,3-dichloropropylsulfanyl)-2,3-difluoropropane-1-thiol?
3-(2,3-dichloropropylsulfanyl)-2,3-difluoropropane-1-thiol has a molecular weight of 255.18 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dichloropropylsulfanyl)-2,3-difluoropropane-1-thiol is sourced from PubChem (CID 91611785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).