S-[3-(3-phenylmethoxyphenyl)prop-2-enyl] ethanethioate

C18H18O2S — CID 169458192

IUPACS-[3-(3-phenylmethoxyphenyl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1cccc(OCc2ccccc2)c1
InChIInChI=1S/C18H18O2S/c1-15(19)21-12-6-10-16-9-5-11-18(13-16)20-14-17-7-3-2-4-8-17/h2-11,13H,12,14H2,1H3
InChIKeyPICJWORDXSONOZ-UHFFFAOYSA-N
MW298.41 g/mol
LogP4.56
Rot. Bonds6

About S-[3-(3-phenylmethoxyphenyl)prop-2-enyl] ethanethioate

S-[3-(3-phenylmethoxyphenyl)prop-2-enyl] ethanethioate (PubChem CID 169458192) has the molecular formula C18H18O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is S-[3-(3-phenylmethoxyphenyl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(3-phenylmethoxyphenyl)prop-2-enyl] ethanethioate
PubChem CID169458192
Molecular FormulaC18H18O2S
Molecular Weight298.41 g/mol
Exact Mass298.10
IUPAC NameS-[3-(3-phenylmethoxyphenyl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1cccc(OCc2ccccc2)c1
InChIInChI=1S/C18H18O2S/c1-15(19)21-12-6-10-16-9-5-11-18(13-16)20-14-17-7-3-2-4-8-17/h2-11,13H,12,14H2,1H3
InChIKeyPICJWORDXSONOZ-UHFFFAOYSA-N
XLogP4.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(3-phenylmethoxyphenyl)but-3-enoic acid
CID 102534265
S-[3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enyl] ethanethioate
CID 169458371
ethyl 4-(3-phenylmethoxyphenyl)but-3-enoate
CID 170797112
S-[3-(4-cyano-3-phenylmethoxyphenyl)prop-2-enyl] ethanethioate
CID 169458225
S-[3-(3-phenylmethoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] ethanethioate
CID 170805559
N-hydroxy-2-(3-phenylmethoxyphenyl)ethenamine oxide
CID 163182445
3-[[3-[[3-[(3-phenylmethoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]benzaldehyde
CID 11156824
1-[(E)-2-nitroprop-1-enyl]-3-phenylmethoxybenzene
CID 24721025
(E)-3-[3-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 42303981
3-[3-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 20984640
(E)-1-(2-bromophenyl)-3-(3-phenylmethoxyphenyl)prop-2-en-1-one
CID 6153182
1-(2-ethoxyprop-1-enyl)-3-phenylmethoxybenzene
CID 57058324

Frequently Asked Questions

What is the IUPAC name of S-[3-(3-phenylmethoxyphenyl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-(3-phenylmethoxyphenyl)prop-2-enyl] ethanethioate (CID 169458192) is S-[3-(3-phenylmethoxyphenyl)prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-(3-phenylmethoxyphenyl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-(3-phenylmethoxyphenyl)prop-2-enyl] ethanethioate is CC(=O)SCC=Cc1cccc(OCc2ccccc2)c1.
What is the InChIKey of S-[3-(3-phenylmethoxyphenyl)prop-2-enyl] ethanethioate?
The InChIKey is PICJWORDXSONOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O2S/c1-15(19)21-12-6-10-16-9-5-11-18(13-16)20-14-17-7-3-2-4-8-17/h2-11,13H,12,14H2,1H3.
What are the key properties of S-[3-(3-phenylmethoxyphenyl)prop-2-enyl] ethanethioate?
S-[3-(3-phenylmethoxyphenyl)prop-2-enyl] ethanethioate has a molecular weight of 298.41 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(3-phenylmethoxyphenyl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 169458192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).