S-propan-2-yl 2-hydroxyethanethioate

C5H10O2S — CID 57262749

IUPACS-propan-2-yl 2-hydroxyethanethioate
SMILESCC(C)SC(=O)CO
InChIInChI=1S/C5H10O2S/c1-4(2)8-5(7)3-6/h4,6H,3H2,1-2H3
InChIKeyOVKXOBNXNSIXJL-UHFFFAOYSA-N
MW134.20 g/mol
LogP0.65
Rot. Bonds2

About S-propan-2-yl 2-hydroxyethanethioate

S-propan-2-yl 2-hydroxyethanethioate (PubChem CID 57262749) has the molecular formula C5H10O2S and a molecular weight of 134.20 g/mol. Its IUPAC name is S-propan-2-yl 2-hydroxyethanethioate.

Molecular Properties

Compound NameS-propan-2-yl 2-hydroxyethanethioate
PubChem CID57262749
Molecular FormulaC5H10O2S
Molecular Weight134.20 g/mol
Exact Mass134.04
IUPAC NameS-propan-2-yl 2-hydroxyethanethioate
SMILESCC(C)SC(=O)CO
InChIInChI=1S/C5H10O2S/c1-4(2)8-5(7)3-6/h4,6H,3H2,1-2H3
InChIKeyOVKXOBNXNSIXJL-UHFFFAOYSA-N
XLogP0.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.20
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-propan-2-yl 2-hydroxyethanethioate?
The IUPAC name of S-propan-2-yl 2-hydroxyethanethioate (CID 57262749) is S-propan-2-yl 2-hydroxyethanethioate.
What is the SMILES notation for S-propan-2-yl 2-hydroxyethanethioate?
The canonical SMILES for S-propan-2-yl 2-hydroxyethanethioate is CC(C)SC(=O)CO.
What is the InChIKey of S-propan-2-yl 2-hydroxyethanethioate?
The InChIKey is OVKXOBNXNSIXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2S/c1-4(2)8-5(7)3-6/h4,6H,3H2,1-2H3.
What are the key properties of S-propan-2-yl 2-hydroxyethanethioate?
S-propan-2-yl 2-hydroxyethanethioate has a molecular weight of 134.20 g/mol, XLogP of 0.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-propan-2-yl 2-hydroxyethanethioate is sourced from PubChem (CID 57262749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).