S-propan-2-yloxy methanethioate

C4H8O2S — CID 173309550

IUPACS-propan-2-yloxy methanethioate
SMILESCC(C)OSC=O
InChIInChI=1S/C4H8O2S/c1-4(2)6-7-3-5/h3-4H,1-2H3
InChIKeyHVGGFPAJHRIFFS-UHFFFAOYSA-N
MW120.17 g/mol
LogP1.25
Rot. Bonds3

About S-propan-2-yloxy methanethioate

S-propan-2-yloxy methanethioate (PubChem CID 173309550) has the molecular formula C4H8O2S and a molecular weight of 120.17 g/mol. Its IUPAC name is S-propan-2-yloxy methanethioate.

Molecular Properties

Compound NameS-propan-2-yloxy methanethioate
PubChem CID173309550
Molecular FormulaC4H8O2S
Molecular Weight120.17 g/mol
Exact Mass120.02
IUPAC NameS-propan-2-yloxy methanethioate
SMILESCC(C)OSC=O
InChIInChI=1S/C4H8O2S/c1-4(2)6-7-3-5/h3-4H,1-2H3
InChIKeyHVGGFPAJHRIFFS-UHFFFAOYSA-N
XLogP1.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.17
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-propan-2-yloxy methanethioate?
The IUPAC name of S-propan-2-yloxy methanethioate (CID 173309550) is S-propan-2-yloxy methanethioate.
What is the SMILES notation for S-propan-2-yloxy methanethioate?
The canonical SMILES for S-propan-2-yloxy methanethioate is CC(C)OSC=O.
What is the InChIKey of S-propan-2-yloxy methanethioate?
The InChIKey is HVGGFPAJHRIFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O2S/c1-4(2)6-7-3-5/h3-4H,1-2H3.
What are the key properties of S-propan-2-yloxy methanethioate?
S-propan-2-yloxy methanethioate has a molecular weight of 120.17 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-propan-2-yloxy methanethioate is sourced from PubChem (CID 173309550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).