S-(2-ethylphenyl) prop-2-enethioate

C11H12OS — CID 175247853

IUPACS-(2-ethylphenyl) prop-2-enethioate
SMILESC=CC(=O)Sc1ccccc1CC
InChIInChI=1S/C11H12OS/c1-3-9-7-5-6-8-10(9)13-11(12)4-2/h4-8H,2-3H2,1H3
InChIKeyJVSPWQSABDJODZ-UHFFFAOYSA-N
MW192.28 g/mol
LogP3.05
Rot. Bonds3

About S-(2-ethylphenyl) prop-2-enethioate

S-(2-ethylphenyl) prop-2-enethioate (PubChem CID 175247853) has the molecular formula C11H12OS and a molecular weight of 192.28 g/mol. Its IUPAC name is S-(2-ethylphenyl) prop-2-enethioate.

Molecular Properties

Compound NameS-(2-ethylphenyl) prop-2-enethioate
PubChem CID175247853
Molecular FormulaC11H12OS
Molecular Weight192.28 g/mol
Exact Mass192.06
IUPAC NameS-(2-ethylphenyl) prop-2-enethioate
SMILESC=CC(=O)Sc1ccccc1CC
InChIInChI=1S/C11H12OS/c1-3-9-7-5-6-8-10(9)13-11(12)4-2/h4-8H,2-3H2,1H3
InChIKeyJVSPWQSABDJODZ-UHFFFAOYSA-N
XLogP3.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1-ethyl-2-(2-ethylphenyl)sulfanylbenzene
CID 19792412
S-phenyl prop-2-enethioate
CID 10940854
S-[[2-(4-methylsulfanylphenyl)sulfanylphenyl]methyl] prop-2-enethioate
CID 174369069
1-ethyl-2-(2-ethylphenyl)sulfanyloxysulfanylbenzene
CID 18000111
carbonic acid;1,2-diethylbenzene
CID 89388803
(2-ethylphenyl)sulfanyl-dihydroxy-sulfanylidene-λ5-phosphane
CID 87853976
ethyl (2R)-2-(2-ethylphenyl)sulfanylpropanoate
CID 97354746
ethyl 2-(2-ethylphenyl)sulfanylacetate
CID 86276480
1-ethyl-2-(3-propan-2-ylpenta-2,4-dien-2-yl)benzene
CID 123469974
2-benzylsulfanyl-6-ethylbenzoic acid
CID 174351010
1,2-diphenylethane-1,2-dione;1-ethenyl-2-ethylbenzene
CID 174766934
ethyl 4-(2-ethylphenyl)sulfanylbutanoate
CID 86276482

Frequently Asked Questions

What is the IUPAC name of S-(2-ethylphenyl) prop-2-enethioate?
The IUPAC name of S-(2-ethylphenyl) prop-2-enethioate (CID 175247853) is S-(2-ethylphenyl) prop-2-enethioate.
What is the SMILES notation for S-(2-ethylphenyl) prop-2-enethioate?
The canonical SMILES for S-(2-ethylphenyl) prop-2-enethioate is C=CC(=O)Sc1ccccc1CC.
What is the InChIKey of S-(2-ethylphenyl) prop-2-enethioate?
The InChIKey is JVSPWQSABDJODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12OS/c1-3-9-7-5-6-8-10(9)13-11(12)4-2/h4-8H,2-3H2,1H3.
What are the key properties of S-(2-ethylphenyl) prop-2-enethioate?
S-(2-ethylphenyl) prop-2-enethioate has a molecular weight of 192.28 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-ethylphenyl) prop-2-enethioate is sourced from PubChem (CID 175247853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).