propan-2-yl 2-methylsulfanylbutanoate

C8H16O2S — CID 11816174

IUPACpropan-2-yl 2-methylsulfanylbutanoate
SMILESCCC(SC)C(=O)OC(C)C
InChIInChI=1S/C8H16O2S/c1-5-7(11-4)8(9)10-6(2)3/h6-7H,5H2,1-4H3
InChIKeyVPMXGEKAUYNLFD-UHFFFAOYSA-N
MW176.28 g/mol
LogP2.08
Rot. Bonds4

About propan-2-yl 2-methylsulfanylbutanoate

propan-2-yl 2-methylsulfanylbutanoate (PubChem CID 11816174) has the molecular formula C8H16O2S and a molecular weight of 176.28 g/mol. Its IUPAC name is propan-2-yl 2-methylsulfanylbutanoate.

Molecular Properties

Compound Namepropan-2-yl 2-methylsulfanylbutanoate
PubChem CID11816174
Molecular FormulaC8H16O2S
Molecular Weight176.28 g/mol
Exact Mass176.09
IUPAC Namepropan-2-yl 2-methylsulfanylbutanoate
SMILESCCC(SC)C(=O)OC(C)C
InChIInChI=1S/C8H16O2S/c1-5-7(11-4)8(9)10-6(2)3/h6-7H,5H2,1-4H3
InChIKeyVPMXGEKAUYNLFD-UHFFFAOYSA-N
XLogP2.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-methylsulfanylbutanoate?
The IUPAC name of propan-2-yl 2-methylsulfanylbutanoate (CID 11816174) is propan-2-yl 2-methylsulfanylbutanoate.
What is the SMILES notation for propan-2-yl 2-methylsulfanylbutanoate?
The canonical SMILES for propan-2-yl 2-methylsulfanylbutanoate is CCC(SC)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-methylsulfanylbutanoate?
The InChIKey is VPMXGEKAUYNLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S/c1-5-7(11-4)8(9)10-6(2)3/h6-7H,5H2,1-4H3.
What are the key properties of propan-2-yl 2-methylsulfanylbutanoate?
propan-2-yl 2-methylsulfanylbutanoate has a molecular weight of 176.28 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-methylsulfanylbutanoate is sourced from PubChem (CID 11816174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).