methyl 2-ethyl-4-(2-hydroxyphenyl)sulfanylbut-2-enoate

C13H16O3S — CID 77102155

IUPACmethyl 2-ethyl-4-(2-hydroxyphenyl)sulfanylbut-2-enoate
SMILESCCC(=CCSc1ccccc1O)C(=O)OC
InChIInChI=1S/C13H16O3S/c1-3-10(13(15)16-2)8-9-17-12-7-5-4-6-11(12)14/h4-8,14H,3,9H2,1-2H3
InChIKeyUKCATRZWROZMOS-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.99
Rot. Bonds5

About methyl 2-ethyl-4-(2-hydroxyphenyl)sulfanylbut-2-enoate

methyl 2-ethyl-4-(2-hydroxyphenyl)sulfanylbut-2-enoate (PubChem CID 77102155) has the molecular formula C13H16O3S and a molecular weight of 252.33 g/mol. Its IUPAC name is methyl 2-ethyl-4-(2-hydroxyphenyl)sulfanylbut-2-enoate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-(2-hydroxyphenyl)sulfanylbut-2-enoate
PubChem CID77102155
Molecular FormulaC13H16O3S
Molecular Weight252.33 g/mol
Exact Mass252.08
IUPAC Namemethyl 2-ethyl-4-(2-hydroxyphenyl)sulfanylbut-2-enoate
SMILESCCC(=CCSc1ccccc1O)C(=O)OC
InChIInChI=1S/C13H16O3S/c1-3-10(13(15)16-2)8-9-17-12-7-5-4-6-11(12)14/h4-8,14H,3,9H2,1-2H3
InChIKeyUKCATRZWROZMOS-UHFFFAOYSA-N
XLogP2.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-2-ethyl-4-(4-hydroxynaphthalen-1-yl)sulfanylbut-2-enoate
CID 115945081
methyl 4-(2-amino-4-bromophenyl)sulfanyl-2-ethylbut-2-enoate
CID 77101595
methyl 4-(4-amino-2-methoxyphenyl)sulfanyl-2-ethylbut-2-enoate
CID 79829730
methyl 4-(2-amino-5-fluorophenyl)sulfanyl-2-ethylbut-2-enoate
CID 79148673
methyl 4-(4-amino-2-fluorophenyl)sulfanyl-2-ethylbut-2-enoate
CID 77101153
methyl 4-(3-aminophenyl)sulfanyl-2-ethylbut-2-enoate
CID 79134384
methyl 4-(3,4-difluorophenyl)sulfanyl-2-ethylbut-2-enoate
CID 77102151
methyl 4-[(5-amino-2-pyridinyl)sulfanyl]-2-ethylbut-2-enoate
CID 77101481
methyl (Z)-4-[2-(difluoromethylsulfanyl)anilino]-2-ethylbut-2-enoate
CID 103232608
methyl (Z)-2-ethyl-4-(2-methylanilino)but-2-enoate
CID 103234978
methyl 2-ethyl-4-propylsulfanylbut-2-enoate
CID 77101699
methyl 4-(2-aminopropylsulfanyl)-2-ethylbut-2-enoate
CID 77114948

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-4-(2-hydroxyphenyl)sulfanylbut-2-enoate?
The IUPAC name of methyl 2-ethyl-4-(2-hydroxyphenyl)sulfanylbut-2-enoate (CID 77102155) is methyl 2-ethyl-4-(2-hydroxyphenyl)sulfanylbut-2-enoate.
What is the SMILES notation for methyl 2-ethyl-4-(2-hydroxyphenyl)sulfanylbut-2-enoate?
The canonical SMILES for methyl 2-ethyl-4-(2-hydroxyphenyl)sulfanylbut-2-enoate is CCC(=CCSc1ccccc1O)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-(2-hydroxyphenyl)sulfanylbut-2-enoate?
The InChIKey is UKCATRZWROZMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3S/c1-3-10(13(15)16-2)8-9-17-12-7-5-4-6-11(12)14/h4-8,14H,3,9H2,1-2H3.
What are the key properties of methyl 2-ethyl-4-(2-hydroxyphenyl)sulfanylbut-2-enoate?
methyl 2-ethyl-4-(2-hydroxyphenyl)sulfanylbut-2-enoate has a molecular weight of 252.33 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-(2-hydroxyphenyl)sulfanylbut-2-enoate is sourced from PubChem (CID 77102155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).