2-phenylsulfanylethyl 3-methyl-2-propan-2-ylbut-2-enoate

C16H22O2S — CID 70909259

IUPAC2-phenylsulfanylethyl 3-methyl-2-propan-2-ylbut-2-enoate
SMILESCC(C)=C(C(=O)OCCSc1ccccc1)C(C)C
InChIInChI=1S/C16H22O2S/c1-12(2)15(13(3)4)16(17)18-10-11-19-14-8-6-5-7-9-14/h5-9,12H,10-11H2,1-4H3
InChIKeyPRLFVTZCFCRPER-UHFFFAOYSA-N
MW278.42 g/mol
LogP4.31
Rot. Bonds6

About 2-phenylsulfanylethyl 3-methyl-2-propan-2-ylbut-2-enoate

2-phenylsulfanylethyl 3-methyl-2-propan-2-ylbut-2-enoate (PubChem CID 70909259) has the molecular formula C16H22O2S and a molecular weight of 278.42 g/mol. Its IUPAC name is 2-phenylsulfanylethyl 3-methyl-2-propan-2-ylbut-2-enoate.

Molecular Properties

Compound Name2-phenylsulfanylethyl 3-methyl-2-propan-2-ylbut-2-enoate
PubChem CID70909259
Molecular FormulaC16H22O2S
Molecular Weight278.42 g/mol
Exact Mass278.13
IUPAC Name2-phenylsulfanylethyl 3-methyl-2-propan-2-ylbut-2-enoate
SMILESCC(C)=C(C(=O)OCCSc1ccccc1)C(C)C
InChIInChI=1S/C16H22O2S/c1-12(2)15(13(3)4)16(17)18-10-11-19-14-8-6-5-7-9-14/h5-9,12H,10-11H2,1-4H3
InChIKeyPRLFVTZCFCRPER-UHFFFAOYSA-N
XLogP4.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanylethyl 3-methyl-2-propan-2-ylbut-2-enoate?
The IUPAC name of 2-phenylsulfanylethyl 3-methyl-2-propan-2-ylbut-2-enoate (CID 70909259) is 2-phenylsulfanylethyl 3-methyl-2-propan-2-ylbut-2-enoate.
What is the SMILES notation for 2-phenylsulfanylethyl 3-methyl-2-propan-2-ylbut-2-enoate?
The canonical SMILES for 2-phenylsulfanylethyl 3-methyl-2-propan-2-ylbut-2-enoate is CC(C)=C(C(=O)OCCSc1ccccc1)C(C)C.
What is the InChIKey of 2-phenylsulfanylethyl 3-methyl-2-propan-2-ylbut-2-enoate?
The InChIKey is PRLFVTZCFCRPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2S/c1-12(2)15(13(3)4)16(17)18-10-11-19-14-8-6-5-7-9-14/h5-9,12H,10-11H2,1-4H3.
What are the key properties of 2-phenylsulfanylethyl 3-methyl-2-propan-2-ylbut-2-enoate?
2-phenylsulfanylethyl 3-methyl-2-propan-2-ylbut-2-enoate has a molecular weight of 278.42 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanylethyl 3-methyl-2-propan-2-ylbut-2-enoate is sourced from PubChem (CID 70909259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).