sulfanylmethyl 3-methylbutanoate

C6H12O2S — CID 88698219

IUPACsulfanylmethyl 3-methylbutanoate
SMILESCC(C)CC(=O)OCS
InChIInChI=1S/C6H12O2S/c1-5(2)3-6(7)8-4-9/h5,9H,3-4H2,1-2H3
InChIKeyOQXSSFJLOVRZCK-UHFFFAOYSA-N
MW148.23 g/mol
LogP1.46
Rot. Bonds3

About sulfanylmethyl 3-methylbutanoate

sulfanylmethyl 3-methylbutanoate (PubChem CID 88698219) has the molecular formula C6H12O2S and a molecular weight of 148.23 g/mol. Its IUPAC name is sulfanylmethyl 3-methylbutanoate.

Molecular Properties

Compound Namesulfanylmethyl 3-methylbutanoate
PubChem CID88698219
Molecular FormulaC6H12O2S
Molecular Weight148.23 g/mol
Exact Mass148.06
IUPAC Namesulfanylmethyl 3-methylbutanoate
SMILESCC(C)CC(=O)OCS
InChIInChI=1S/C6H12O2S/c1-5(2)3-6(7)8-4-9/h5,9H,3-4H2,1-2H3
InChIKeyOQXSSFJLOVRZCK-UHFFFAOYSA-N
XLogP1.46
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.23
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sulfanylmethyl 3-methylbutanoate?
The IUPAC name of sulfanylmethyl 3-methylbutanoate (CID 88698219) is sulfanylmethyl 3-methylbutanoate.
What is the SMILES notation for sulfanylmethyl 3-methylbutanoate?
The canonical SMILES for sulfanylmethyl 3-methylbutanoate is CC(C)CC(=O)OCS.
What is the InChIKey of sulfanylmethyl 3-methylbutanoate?
The InChIKey is OQXSSFJLOVRZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2S/c1-5(2)3-6(7)8-4-9/h5,9H,3-4H2,1-2H3.
What are the key properties of sulfanylmethyl 3-methylbutanoate?
sulfanylmethyl 3-methylbutanoate has a molecular weight of 148.23 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sulfanylmethyl 3-methylbutanoate is sourced from PubChem (CID 88698219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).