S-(2-methyl-3-oxobutyl) ethanethioate;molecular iodine

C7H12I2O2S — CID 161490913

IUPACS-(2-methyl-3-oxobutyl) ethanethioate;molecular iodine
SMILESCC(=O)SCC(C)C(C)=O.II
InChIInChI=1S/C7H12O2S.I2/c1-5(6(2)8)4-10-7(3)9;1-2/h5H,4H2,1-3H3;
InChIKeyWFPCXUMEVJWBKF-UHFFFAOYSA-N
MW414.05 g/mol
LogP3.26
Rot. Bonds3

About S-(2-methyl-3-oxobutyl) ethanethioate;molecular iodine

S-(2-methyl-3-oxobutyl) ethanethioate;molecular iodine (PubChem CID 161490913) has the molecular formula C7H12I2O2S and a molecular weight of 414.05 g/mol. Its IUPAC name is S-(2-methyl-3-oxobutyl) ethanethioate;molecular iodine.

Molecular Properties

Compound NameS-(2-methyl-3-oxobutyl) ethanethioate;molecular iodine
PubChem CID161490913
Molecular FormulaC7H12I2O2S
Molecular Weight414.05 g/mol
Exact Mass413.86
IUPAC NameS-(2-methyl-3-oxobutyl) ethanethioate;molecular iodine
SMILESCC(=O)SCC(C)C(C)=O.II
InChIInChI=1S/C7H12O2S.I2/c1-5(6(2)8)4-10-7(3)9;1-2/h5H,4H2,1-3H3;
InChIKeyWFPCXUMEVJWBKF-UHFFFAOYSA-N
XLogP3.26
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.05
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(2-methyl-3-oxobutyl) ethanethioate;molecular iodine?
The IUPAC name of S-(2-methyl-3-oxobutyl) ethanethioate;molecular iodine (CID 161490913) is S-(2-methyl-3-oxobutyl) ethanethioate;molecular iodine.
What is the SMILES notation for S-(2-methyl-3-oxobutyl) ethanethioate;molecular iodine?
The canonical SMILES for S-(2-methyl-3-oxobutyl) ethanethioate;molecular iodine is CC(=O)SCC(C)C(C)=O.II.
What is the InChIKey of S-(2-methyl-3-oxobutyl) ethanethioate;molecular iodine?
The InChIKey is WFPCXUMEVJWBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S.I2/c1-5(6(2)8)4-10-7(3)9;1-2/h5H,4H2,1-3H3;.
What are the key properties of S-(2-methyl-3-oxobutyl) ethanethioate;molecular iodine?
S-(2-methyl-3-oxobutyl) ethanethioate;molecular iodine has a molecular weight of 414.05 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-methyl-3-oxobutyl) ethanethioate;molecular iodine is sourced from PubChem (CID 161490913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).