tert-butyl (E)-3-(2-propan-2-ylsulfanylphenyl)prop-2-enoate

C16H22O2S — CID 58788884

IUPACtert-butyl (E)-3-(2-propan-2-ylsulfanylphenyl)prop-2-enoate
SMILESCC(C)Sc1ccccc1/C=C/C(=O)OC(C)(C)C
InChIInChI=1S/C16H22O2S/c1-12(2)19-14-9-7-6-8-13(14)10-11-15(17)18-16(3,4)5/h6-12H,1-5H3/b11-10+
InChIKeyNAZLHZNRDMUMFO-ZHACJKMWSA-N
MW278.42 g/mol
LogP4.54
Rot. Bonds4

About tert-butyl (E)-3-(2-propan-2-ylsulfanylphenyl)prop-2-enoate

tert-butyl (E)-3-(2-propan-2-ylsulfanylphenyl)prop-2-enoate (PubChem CID 58788884) has the molecular formula C16H22O2S and a molecular weight of 278.42 g/mol. Its IUPAC name is tert-butyl (E)-3-(2-propan-2-ylsulfanylphenyl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-(2-propan-2-ylsulfanylphenyl)prop-2-enoate
PubChem CID58788884
Molecular FormulaC16H22O2S
Molecular Weight278.42 g/mol
Exact Mass278.13
IUPAC Nametert-butyl (E)-3-(2-propan-2-ylsulfanylphenyl)prop-2-enoate
SMILESCC(C)Sc1ccccc1/C=C/C(=O)OC(C)(C)C
InChIInChI=1S/C16H22O2S/c1-12(2)19-14-9-7-6-8-13(14)10-11-15(17)18-16(3,4)5/h6-12H,1-5H3/b11-10+
InChIKeyNAZLHZNRDMUMFO-ZHACJKMWSA-N
XLogP4.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl (E)-3-(2-propan-2-ylsulfanylphenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (E)-3-(2-propan-2-yloxyphenyl)prop-2-enoate
CID 130331865
tert-butyl (E)-3-(2-tert-butylphenyl)prop-2-enoate
CID 89085119
tert-butyl (E)-3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate
CID 130331815
tert-butyl 3-(2-methoxyphenyl)prop-2-enoate
CID 72952089
2-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]acetic acid
CID 71623527
tert-butyl 3-(2-butan-2-yloxyphenyl)prop-2-enoate
CID 140807767
tert-butyl (Z)-3-(2-nitrophenyl)prop-2-enoate
CID 97303826
tert-butyl (E)-3-[2-propan-2-yl-4-[(E)-3-(2-propan-2-ylphenyl)prop-2-enoyl]oxyphenyl]prop-2-enoate
CID 138478047
tert-butyl (E)-3-(2-diphenylphosphanylphenyl)prop-2-enoate
CID 102157205
tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 68895336
tert-butyl 3-(2-dodecylphenyl)prop-2-enoate
CID 54421954
tert-butyl (E)-4-fluoro-4-phenylbut-2-enoate
CID 135066206

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-(2-propan-2-ylsulfanylphenyl)prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-(2-propan-2-ylsulfanylphenyl)prop-2-enoate (CID 58788884) is tert-butyl (E)-3-(2-propan-2-ylsulfanylphenyl)prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-(2-propan-2-ylsulfanylphenyl)prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-(2-propan-2-ylsulfanylphenyl)prop-2-enoate is CC(C)Sc1ccccc1/C=C/C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (E)-3-(2-propan-2-ylsulfanylphenyl)prop-2-enoate?
The InChIKey is NAZLHZNRDMUMFO-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H22O2S/c1-12(2)19-14-9-7-6-8-13(14)10-11-15(17)18-16(3,4)5/h6-12H,1-5H3/b11-10+.
What are the key properties of tert-butyl (E)-3-(2-propan-2-ylsulfanylphenyl)prop-2-enoate?
tert-butyl (E)-3-(2-propan-2-ylsulfanylphenyl)prop-2-enoate has a molecular weight of 278.42 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-(2-propan-2-ylsulfanylphenyl)prop-2-enoate is sourced from PubChem (CID 58788884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).