propan-2-yl 2-methylsulfanylbut-2-enoate

C8H14O2S — CID 123140935

IUPACpropan-2-yl 2-methylsulfanylbut-2-enoate
SMILESCC=C(SC)C(=O)OC(C)C
InChIInChI=1S/C8H14O2S/c1-5-7(11-4)8(9)10-6(2)3/h5-6H,1-4H3
InChIKeyVGKFIXLTKDCQLS-UHFFFAOYSA-N
MW174.26 g/mol
LogP2.20
Rot. Bonds3

About propan-2-yl 2-methylsulfanylbut-2-enoate

propan-2-yl 2-methylsulfanylbut-2-enoate (PubChem CID 123140935) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is propan-2-yl 2-methylsulfanylbut-2-enoate.

Molecular Properties

Compound Namepropan-2-yl 2-methylsulfanylbut-2-enoate
PubChem CID123140935
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Namepropan-2-yl 2-methylsulfanylbut-2-enoate
SMILESCC=C(SC)C(=O)OC(C)C
InChIInChI=1S/C8H14O2S/c1-5-7(11-4)8(9)10-6(2)3/h5-6H,1-4H3
InChIKeyVGKFIXLTKDCQLS-UHFFFAOYSA-N
XLogP2.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-methylsulfanylbut-2-enoate?
The IUPAC name of propan-2-yl 2-methylsulfanylbut-2-enoate (CID 123140935) is propan-2-yl 2-methylsulfanylbut-2-enoate.
What is the SMILES notation for propan-2-yl 2-methylsulfanylbut-2-enoate?
The canonical SMILES for propan-2-yl 2-methylsulfanylbut-2-enoate is CC=C(SC)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-methylsulfanylbut-2-enoate?
The InChIKey is VGKFIXLTKDCQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c1-5-7(11-4)8(9)10-6(2)3/h5-6H,1-4H3.
What are the key properties of propan-2-yl 2-methylsulfanylbut-2-enoate?
propan-2-yl 2-methylsulfanylbut-2-enoate has a molecular weight of 174.26 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-methylsulfanylbut-2-enoate is sourced from PubChem (CID 123140935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).