3-(2-chloroethylsulfanyl)-3-fluoropropane-1-thiol

C5H10ClFS2 — CID 175161751

IUPAC3-(2-chloroethylsulfanyl)-3-fluoropropane-1-thiol
SMILESFC(CCS)SCCCl
InChIInChI=1S/C5H10ClFS2/c6-2-4-9-5(7)1-3-8/h5,8H,1-4H2
InChIKeyBAZIVHRVUHRNDB-UHFFFAOYSA-N
MW188.72 g/mol
LogP2.57
Rot. Bonds5

About 3-(2-chloroethylsulfanyl)-3-fluoropropane-1-thiol

3-(2-chloroethylsulfanyl)-3-fluoropropane-1-thiol (PubChem CID 175161751) has the molecular formula C5H10ClFS2 and a molecular weight of 188.72 g/mol. Its IUPAC name is 3-(2-chloroethylsulfanyl)-3-fluoropropane-1-thiol.

Molecular Properties

Compound Name3-(2-chloroethylsulfanyl)-3-fluoropropane-1-thiol
PubChem CID175161751
Molecular FormulaC5H10ClFS2
Molecular Weight188.72 g/mol
Exact Mass187.99
IUPAC Name3-(2-chloroethylsulfanyl)-3-fluoropropane-1-thiol
SMILESFC(CCS)SCCCl
InChIInChI=1S/C5H10ClFS2/c6-2-4-9-5(7)1-3-8/h5,8H,1-4H2
InChIKeyBAZIVHRVUHRNDB-UHFFFAOYSA-N
XLogP2.57
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.72
LogP ≤ 52.57
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-chloroethylsulfanyl)-3-fluoropropane-1-thiol?
The IUPAC name of 3-(2-chloroethylsulfanyl)-3-fluoropropane-1-thiol (CID 175161751) is 3-(2-chloroethylsulfanyl)-3-fluoropropane-1-thiol.
What is the SMILES notation for 3-(2-chloroethylsulfanyl)-3-fluoropropane-1-thiol?
The canonical SMILES for 3-(2-chloroethylsulfanyl)-3-fluoropropane-1-thiol is FC(CCS)SCCCl.
What is the InChIKey of 3-(2-chloroethylsulfanyl)-3-fluoropropane-1-thiol?
The InChIKey is BAZIVHRVUHRNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10ClFS2/c6-2-4-9-5(7)1-3-8/h5,8H,1-4H2.
What are the key properties of 3-(2-chloroethylsulfanyl)-3-fluoropropane-1-thiol?
3-(2-chloroethylsulfanyl)-3-fluoropropane-1-thiol has a molecular weight of 188.72 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethylsulfanyl)-3-fluoropropane-1-thiol is sourced from PubChem (CID 175161751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).