O-propan-2-yl (E)-3-phenylprop-2-enethioate

C12H14OS — CID 56930203

IUPACO-propan-2-yl (E)-3-phenylprop-2-enethioate
SMILESCC(C)OC(=S)/C=C/c1ccccc1
InChIInChI=1S/C12H14OS/c1-10(2)13-12(14)9-8-11-6-4-3-5-7-11/h3-10H,1-2H3/b9-8+
InChIKeyXYZHHRLBQFOMNW-CMDGGOBGSA-N
MW206.31 g/mol
LogP3.45
Rot. Bonds3

About O-propan-2-yl (E)-3-phenylprop-2-enethioate

O-propan-2-yl (E)-3-phenylprop-2-enethioate (PubChem CID 56930203) has the molecular formula C12H14OS and a molecular weight of 206.31 g/mol. Its IUPAC name is O-propan-2-yl (E)-3-phenylprop-2-enethioate.

Molecular Properties

Compound NameO-propan-2-yl (E)-3-phenylprop-2-enethioate
PubChem CID56930203
Molecular FormulaC12H14OS
Molecular Weight206.31 g/mol
Exact Mass206.08
IUPAC NameO-propan-2-yl (E)-3-phenylprop-2-enethioate
SMILESCC(C)OC(=S)/C=C/c1ccccc1
InChIInChI=1S/C12H14OS/c1-10(2)13-12(14)9-8-11-6-4-3-5-7-11/h3-10H,1-2H3/b9-8+
InChIKeyXYZHHRLBQFOMNW-CMDGGOBGSA-N
XLogP3.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(E)-3-oxo-5-phenylpent-4-en-2-yl] 2-methylprop-2-enoate
CID 21195052
propan-2-yl 3-[(E)-3-phenylprop-2-enoyl]oxybutanoate
CID 69304804
dimethyl-[(E)-2-methylidene-4-phenylbut-3-enyl]-propan-2-yloxysilane
CID 10515523
(E)-4-fluoro-1-phenylpent-1-en-3-one
CID 164677372
3-methylbutan-2-yl (E)-3-phenylprop-2-enoate
CID 166681148
(E)-3-(3-propan-2-yloxycarbonylphenyl)prop-2-enoic acid
CID 83970249
propan-2-yl 1-[(E)-3-phenylprop-2-enoyl]aziridine-2-carboxylate
CID 10945148
propan-2-yl 3,3-dimethyl-2-[1-(3-phenylprop-2-enoyloxy)ethyl]butanoate
CID 69305655
iron;2-methanidylpropane;(E)-3-phenylprop-2-enoic acid
CID 87966578
1-phenylethyl 3-phenylprop-2-enoate;bis(3-phenylprop-2-enoic acid)
CID 174981518
1-methoxypropan-2-yl (E)-3-phenylprop-2-enoate
CID 175028652
N-[(E)-3-oxo-5-phenylpent-4-en-2-yl]acetamide
CID 11680133

Frequently Asked Questions

What is the IUPAC name of O-propan-2-yl (E)-3-phenylprop-2-enethioate?
The IUPAC name of O-propan-2-yl (E)-3-phenylprop-2-enethioate (CID 56930203) is O-propan-2-yl (E)-3-phenylprop-2-enethioate.
What is the SMILES notation for O-propan-2-yl (E)-3-phenylprop-2-enethioate?
The canonical SMILES for O-propan-2-yl (E)-3-phenylprop-2-enethioate is CC(C)OC(=S)/C=C/c1ccccc1.
What is the InChIKey of O-propan-2-yl (E)-3-phenylprop-2-enethioate?
The InChIKey is XYZHHRLBQFOMNW-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H14OS/c1-10(2)13-12(14)9-8-11-6-4-3-5-7-11/h3-10H,1-2H3/b9-8+.
What are the key properties of O-propan-2-yl (E)-3-phenylprop-2-enethioate?
O-propan-2-yl (E)-3-phenylprop-2-enethioate has a molecular weight of 206.31 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-propan-2-yl (E)-3-phenylprop-2-enethioate is sourced from PubChem (CID 56930203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).