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

C13H14O3S — CID 169457464

IUPACS-[3-(3-formyl-4-methoxyphenyl)prop-2-enyl] ethanethioate
SMILESCOc1ccc(C=CCSC(C)=O)cc1C=O
InChIInChI=1S/C13H14O3S/c1-10(15)17-7-3-4-11-5-6-13(16-2)12(8-11)9-14/h3-6,8-9H,7H2,1-2H3
InChIKeyNIBXOZDWIQFMQU-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.80
Rot. Bonds5

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

S-[3-(3-formyl-4-methoxyphenyl)prop-2-enyl] ethanethioate (PubChem CID 169457464) has the molecular formula C13H14O3S and a molecular weight of 250.32 g/mol. Its IUPAC name is S-[3-(3-formyl-4-methoxyphenyl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(3-formyl-4-methoxyphenyl)prop-2-enyl] ethanethioate
PubChem CID169457464
Molecular FormulaC13H14O3S
Molecular Weight250.32 g/mol
Exact Mass250.07
IUPAC NameS-[3-(3-formyl-4-methoxyphenyl)prop-2-enyl] ethanethioate
SMILESCOc1ccc(C=CCSC(C)=O)cc1C=O
InChIInChI=1S/C13H14O3S/c1-10(15)17-7-3-4-11-5-6-13(16-2)12(8-11)9-14/h3-6,8-9H,7H2,1-2H3
InChIKeyNIBXOZDWIQFMQU-UHFFFAOYSA-N
XLogP2.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[3-(4-fluoro-3-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457081
S-[3-[3-(chloromethyl)-4-methoxyphenyl]prop-2-enyl] ethanethioate
CID 169458502
S-[3-(4-chloro-3-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457080
S-[3-(3-fluoro-4-formylphenyl)prop-2-enyl] ethanethioate
CID 169457100
4-(3-formyl-4-methoxyphenyl)but-3-enenitrile
CID 170799939
5-(4-chlorobut-1-enyl)-2-methoxybenzaldehyde
CID 170499390
3-(3-formyl-4-methoxyphenyl)prop-2-enoic acid
CID 123194218
S-[3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enyl] ethanethioate
CID 169458371
S-[3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169458511
3-(3-formyl-4-methoxyphenyl)prop-2-enamide
CID 169481994
S-[3-(4-chloro-2-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457076
S-[4-(3,4-dimethoxyphenyl)but-3-enyl] ethanethioate
CID 170480387

Frequently Asked Questions

What is the IUPAC name of S-[3-(3-formyl-4-methoxyphenyl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-(3-formyl-4-methoxyphenyl)prop-2-enyl] ethanethioate (CID 169457464) is S-[3-(3-formyl-4-methoxyphenyl)prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-(3-formyl-4-methoxyphenyl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-(3-formyl-4-methoxyphenyl)prop-2-enyl] ethanethioate is COc1ccc(C=CCSC(C)=O)cc1C=O.
What is the InChIKey of S-[3-(3-formyl-4-methoxyphenyl)prop-2-enyl] ethanethioate?
The InChIKey is NIBXOZDWIQFMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3S/c1-10(15)17-7-3-4-11-5-6-13(16-2)12(8-11)9-14/h3-6,8-9H,7H2,1-2H3.
What are the key properties of S-[3-(3-formyl-4-methoxyphenyl)prop-2-enyl] ethanethioate?
S-[3-(3-formyl-4-methoxyphenyl)prop-2-enyl] ethanethioate has a molecular weight of 250.32 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(3-formyl-4-methoxyphenyl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 169457464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).