propan-2-yl (E)-3-methylsulfanylprop-2-enoate

C7H12O2S — CID 131237570

IUPACpropan-2-yl (E)-3-methylsulfanylprop-2-enoate
SMILESCS/C=C/C(=O)OC(C)C
InChIInChI=1S/C7H12O2S/c1-6(2)9-7(8)4-5-10-3/h4-6H,1-3H3/b5-4+
InChIKeySKLHHKNSFZVRRR-SNAWJCMRSA-N
MW160.24 g/mol
LogP1.81
Rot. Bonds3

About propan-2-yl (E)-3-methylsulfanylprop-2-enoate

propan-2-yl (E)-3-methylsulfanylprop-2-enoate (PubChem CID 131237570) has the molecular formula C7H12O2S and a molecular weight of 160.24 g/mol. Its IUPAC name is propan-2-yl (E)-3-methylsulfanylprop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-3-methylsulfanylprop-2-enoate
PubChem CID131237570
Molecular FormulaC7H12O2S
Molecular Weight160.24 g/mol
Exact Mass160.06
IUPAC Namepropan-2-yl (E)-3-methylsulfanylprop-2-enoate
SMILESCS/C=C/C(=O)OC(C)C
InChIInChI=1S/C7H12O2S/c1-6(2)9-7(8)4-5-10-3/h4-6H,1-3H3/b5-4+
InChIKeySKLHHKNSFZVRRR-SNAWJCMRSA-N
XLogP1.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 51.81
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 (E)-3-methylsulfanylprop-2-enoate?
The IUPAC name of propan-2-yl (E)-3-methylsulfanylprop-2-enoate (CID 131237570) is propan-2-yl (E)-3-methylsulfanylprop-2-enoate.
What is the SMILES notation for propan-2-yl (E)-3-methylsulfanylprop-2-enoate?
The canonical SMILES for propan-2-yl (E)-3-methylsulfanylprop-2-enoate is CS/C=C/C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (E)-3-methylsulfanylprop-2-enoate?
The InChIKey is SKLHHKNSFZVRRR-SNAWJCMRSA-N. The full InChI is InChI=1S/C7H12O2S/c1-6(2)9-7(8)4-5-10-3/h4-6H,1-3H3/b5-4+.
What are the key properties of propan-2-yl (E)-3-methylsulfanylprop-2-enoate?
propan-2-yl (E)-3-methylsulfanylprop-2-enoate has a molecular weight of 160.24 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-3-methylsulfanylprop-2-enoate is sourced from PubChem (CID 131237570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).