S-phenyl (E)-3-(4-methoxyphenyl)prop-2-enethioate

C16H14O2S — CID 102357044

IUPACS-phenyl (E)-3-(4-methoxyphenyl)prop-2-enethioate
SMILESCOc1ccc(/C=C/C(=O)Sc2ccccc2)cc1
InChIInChI=1S/C16H14O2S/c1-18-14-10-7-13(8-11-14)9-12-16(17)19-15-5-3-2-4-6-15/h2-12H,1H3/b12-9+
InChIKeyFAXZOAYJHDMNOB-FMIVXFBMSA-N
MW270.35 g/mol
LogP4.03
Rot. Bonds4

About S-phenyl (E)-3-(4-methoxyphenyl)prop-2-enethioate

S-phenyl (E)-3-(4-methoxyphenyl)prop-2-enethioate (PubChem CID 102357044) has the molecular formula C16H14O2S and a molecular weight of 270.35 g/mol. Its IUPAC name is S-phenyl (E)-3-(4-methoxyphenyl)prop-2-enethioate.

Molecular Properties

Compound NameS-phenyl (E)-3-(4-methoxyphenyl)prop-2-enethioate
PubChem CID102357044
Molecular FormulaC16H14O2S
Molecular Weight270.35 g/mol
Exact Mass270.07
IUPAC NameS-phenyl (E)-3-(4-methoxyphenyl)prop-2-enethioate
SMILESCOc1ccc(/C=C/C(=O)Sc2ccccc2)cc1
InChIInChI=1S/C16H14O2S/c1-18-14-10-7-13(8-11-14)9-12-16(17)19-15-5-3-2-4-6-15/h2-12H,1H3/b12-9+
InChIKeyFAXZOAYJHDMNOB-FMIVXFBMSA-N
XLogP4.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-(4-methylphenyl) (E)-3-(4-methoxyphenyl)prop-2-enethioate
CID 797266
S-phenyl (E)-3-(4-chlorophenyl)prop-2-enethioate
CID 10039042
azane;3-(4-methoxyphenyl)prop-2-enoic acid
CID 69170701
CID 69129935
CID 69129935
(E)-3-(4-methoxyphenyl)prop-2-enoyl chloride;toluene
CID 118117364
S-phenyl (Z)-3-amino-3-(4-methoxyphenyl)prop-2-enethioate
CID 102048729
3-[4-(4-methoxyphenoxy)phenyl]prop-2-enoic acid
CID 20993961
potassium (E)-4-(4-methoxyphenyl)-2-oxobut-3-enoic acid
CID 54609624
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853
CID 59090938
CID 59090938
1,1-bis(benzylsulfanyl)-5-(4-methoxyphenyl)penta-1,4-dien-3-one
CID 3869424

Frequently Asked Questions

What is the IUPAC name of S-phenyl (E)-3-(4-methoxyphenyl)prop-2-enethioate?
The IUPAC name of S-phenyl (E)-3-(4-methoxyphenyl)prop-2-enethioate (CID 102357044) is S-phenyl (E)-3-(4-methoxyphenyl)prop-2-enethioate.
What is the SMILES notation for S-phenyl (E)-3-(4-methoxyphenyl)prop-2-enethioate?
The canonical SMILES for S-phenyl (E)-3-(4-methoxyphenyl)prop-2-enethioate is COc1ccc(/C=C/C(=O)Sc2ccccc2)cc1.
What is the InChIKey of S-phenyl (E)-3-(4-methoxyphenyl)prop-2-enethioate?
The InChIKey is FAXZOAYJHDMNOB-FMIVXFBMSA-N. The full InChI is InChI=1S/C16H14O2S/c1-18-14-10-7-13(8-11-14)9-12-16(17)19-15-5-3-2-4-6-15/h2-12H,1H3/b12-9+.
What are the key properties of S-phenyl (E)-3-(4-methoxyphenyl)prop-2-enethioate?
S-phenyl (E)-3-(4-methoxyphenyl)prop-2-enethioate has a molecular weight of 270.35 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl (E)-3-(4-methoxyphenyl)prop-2-enethioate is sourced from PubChem (CID 102357044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).