propan-2-yl 2-chloroethanesulfinate

C5H11ClO2S — CID 12550045

IUPACpropan-2-yl 2-chloroethanesulfinate
SMILESCC(C)OS(=O)CCCl
InChIInChI=1S/C5H11ClO2S/c1-5(2)8-9(7)4-3-6/h5H,3-4H2,1-2H3
InChIKeyKBRIJYGGGXRJDH-UHFFFAOYSA-N
MW170.66 g/mol
LogP1.31
Rot. Bonds4

About propan-2-yl 2-chloroethanesulfinate

propan-2-yl 2-chloroethanesulfinate (PubChem CID 12550045) has the molecular formula C5H11ClO2S and a molecular weight of 170.66 g/mol. Its IUPAC name is propan-2-yl 2-chloroethanesulfinate.

Molecular Properties

Compound Namepropan-2-yl 2-chloroethanesulfinate
PubChem CID12550045
Molecular FormulaC5H11ClO2S
Molecular Weight170.66 g/mol
Exact Mass170.02
IUPAC Namepropan-2-yl 2-chloroethanesulfinate
SMILESCC(C)OS(=O)CCCl
InChIInChI=1S/C5H11ClO2S/c1-5(2)8-9(7)4-3-6/h5H,3-4H2,1-2H3
InChIKeyKBRIJYGGGXRJDH-UHFFFAOYSA-N
XLogP1.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.66
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-chloroethanesulfinate?
The IUPAC name of propan-2-yl 2-chloroethanesulfinate (CID 12550045) is propan-2-yl 2-chloroethanesulfinate.
What is the SMILES notation for propan-2-yl 2-chloroethanesulfinate?
The canonical SMILES for propan-2-yl 2-chloroethanesulfinate is CC(C)OS(=O)CCCl.
What is the InChIKey of propan-2-yl 2-chloroethanesulfinate?
The InChIKey is KBRIJYGGGXRJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11ClO2S/c1-5(2)8-9(7)4-3-6/h5H,3-4H2,1-2H3.
What are the key properties of propan-2-yl 2-chloroethanesulfinate?
propan-2-yl 2-chloroethanesulfinate has a molecular weight of 170.66 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-chloroethanesulfinate is sourced from PubChem (CID 12550045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).