1-chloro-2-sulfanyloxypropane

C3H7ClOS — CID 169091093

IUPAC1-chloro-2-sulfanyloxypropane
SMILESCC(CCl)OS
InChIInChI=1S/C3H7ClOS/c1-3(2-4)5-6/h3,6H,2H2,1H3
InChIKeyFFOARWYGQSUPIC-UHFFFAOYSA-N
MW126.61 g/mol
LogP1.48
Rot. Bonds2

About 1-chloro-2-sulfanyloxypropane

1-chloro-2-sulfanyloxypropane (PubChem CID 169091093) has the molecular formula C3H7ClOS and a molecular weight of 126.61 g/mol. Its IUPAC name is 1-chloro-2-sulfanyloxypropane.

Molecular Properties

Compound Name1-chloro-2-sulfanyloxypropane
PubChem CID169091093
Molecular FormulaC3H7ClOS
Molecular Weight126.61 g/mol
Exact Mass125.99
IUPAC Name1-chloro-2-sulfanyloxypropane
SMILESCC(CCl)OS
InChIInChI=1S/C3H7ClOS/c1-3(2-4)5-6/h3,6H,2H2,1H3
InChIKeyFFOARWYGQSUPIC-UHFFFAOYSA-N
XLogP1.48
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.61
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-sulfanyloxypropane?
The IUPAC name of 1-chloro-2-sulfanyloxypropane (CID 169091093) is 1-chloro-2-sulfanyloxypropane.
What is the SMILES notation for 1-chloro-2-sulfanyloxypropane?
The canonical SMILES for 1-chloro-2-sulfanyloxypropane is CC(CCl)OS.
What is the InChIKey of 1-chloro-2-sulfanyloxypropane?
The InChIKey is FFOARWYGQSUPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7ClOS/c1-3(2-4)5-6/h3,6H,2H2,1H3.
What are the key properties of 1-chloro-2-sulfanyloxypropane?
1-chloro-2-sulfanyloxypropane has a molecular weight of 126.61 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-sulfanyloxypropane is sourced from PubChem (CID 169091093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).