S-[3-(4-fluoro-3-methoxyphenyl)prop-2-enyl] ethanethioate

C12H13FO2S — CID 169457081

IUPACS-[3-(4-fluoro-3-methoxyphenyl)prop-2-enyl] ethanethioate
SMILESCOc1cc(C=CCSC(C)=O)ccc1F
InChIInChI=1S/C12H13FO2S/c1-9(14)16-7-3-4-10-5-6-11(13)12(8-10)15-2/h3-6,8H,7H2,1-2H3
InChIKeyRNHRJYFJNQWYPI-UHFFFAOYSA-N
MW240.30 g/mol
LogP3.13
Rot. Bonds4

About S-[3-(4-fluoro-3-methoxyphenyl)prop-2-enyl] ethanethioate

S-[3-(4-fluoro-3-methoxyphenyl)prop-2-enyl] ethanethioate (PubChem CID 169457081) has the molecular formula C12H13FO2S and a molecular weight of 240.30 g/mol. Its IUPAC name is S-[3-(4-fluoro-3-methoxyphenyl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(4-fluoro-3-methoxyphenyl)prop-2-enyl] ethanethioate
PubChem CID169457081
Molecular FormulaC12H13FO2S
Molecular Weight240.30 g/mol
Exact Mass240.06
IUPAC NameS-[3-(4-fluoro-3-methoxyphenyl)prop-2-enyl] ethanethioate
SMILESCOc1cc(C=CCSC(C)=O)ccc1F
InChIInChI=1S/C12H13FO2S/c1-9(14)16-7-3-4-10-5-6-11(13)12(8-10)15-2/h3-6,8H,7H2,1-2H3
InChIKeyRNHRJYFJNQWYPI-UHFFFAOYSA-N
XLogP3.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 53.13
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

S-[3-(4-chloro-3-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457080
S-[3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169458511
S-[3-(3-formyl-4-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457464
S-[3-[3-(chloromethyl)-4-methoxyphenyl]prop-2-enyl] ethanethioate
CID 169458502
S-[3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enyl] ethanethioate
CID 169458371
S-[3-(3-fluoro-4-formylphenyl)prop-2-enyl] ethanethioate
CID 169457100
S-[3-[4-(difluoromethyl)-3-fluorophenyl]prop-2-enyl] ethanethioate
CID 169457430
S-[3-(4-chloro-2-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457076
S-[4-(3,4-dimethoxyphenyl)but-3-enyl] ethanethioate
CID 170480387
S-[3-(3-fluoro-5-hydroxyphenyl)prop-2-enyl] ethanethioate
CID 169456781
S-[3-(2-fluoro-4-formylphenyl)prop-2-enyl] ethanethioate
CID 169457093
tert-butyl N-[4-(4-fluoro-3-methoxyphenyl)but-3-enyl]carbamate
CID 170490332

Frequently Asked Questions

What is the IUPAC name of S-[3-(4-fluoro-3-methoxyphenyl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-(4-fluoro-3-methoxyphenyl)prop-2-enyl] ethanethioate (CID 169457081) is S-[3-(4-fluoro-3-methoxyphenyl)prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-(4-fluoro-3-methoxyphenyl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-(4-fluoro-3-methoxyphenyl)prop-2-enyl] ethanethioate is COc1cc(C=CCSC(C)=O)ccc1F.
What is the InChIKey of S-[3-(4-fluoro-3-methoxyphenyl)prop-2-enyl] ethanethioate?
The InChIKey is RNHRJYFJNQWYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO2S/c1-9(14)16-7-3-4-10-5-6-11(13)12(8-10)15-2/h3-6,8H,7H2,1-2H3.
What are the key properties of S-[3-(4-fluoro-3-methoxyphenyl)prop-2-enyl] ethanethioate?
S-[3-(4-fluoro-3-methoxyphenyl)prop-2-enyl] ethanethioate has a molecular weight of 240.30 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(4-fluoro-3-methoxyphenyl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 169457081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).