methyl 4-(3-sulfanylphenyl)but-3-enoate

C11H12O2S — CID 170500301

IUPACmethyl 4-(3-sulfanylphenyl)but-3-enoate
SMILESCOC(=O)CC=Cc1cccc(S)c1
InChIInChI=1S/C11H12O2S/c1-13-11(12)7-3-5-9-4-2-6-10(14)8-9/h2-6,8,14H,7H2,1H3
InChIKeyLPWJKAUNPFWRGD-UHFFFAOYSA-N
MW208.28 g/mol
LogP2.55
Rot. Bonds3

About methyl 4-(3-sulfanylphenyl)but-3-enoate

methyl 4-(3-sulfanylphenyl)but-3-enoate (PubChem CID 170500301) has the molecular formula C11H12O2S and a molecular weight of 208.28 g/mol. Its IUPAC name is methyl 4-(3-sulfanylphenyl)but-3-enoate.

Molecular Properties

Compound Namemethyl 4-(3-sulfanylphenyl)but-3-enoate
PubChem CID170500301
Molecular FormulaC11H12O2S
Molecular Weight208.28 g/mol
Exact Mass208.06
IUPAC Namemethyl 4-(3-sulfanylphenyl)but-3-enoate
SMILESCOC(=O)CC=Cc1cccc(S)c1
InChIInChI=1S/C11H12O2S/c1-13-11(12)7-3-5-9-4-2-6-10(14)8-9/h2-6,8,14H,7H2,1H3
InChIKeyLPWJKAUNPFWRGD-UHFFFAOYSA-N
XLogP2.55
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(3-propan-2-ylphenyl)but-3-enoate
CID 170500709
methyl 4-phenylbut-3-enoate;molecular nitrogen
CID 175524038
methyl 3-(3-sulfanylphenyl)prop-2-enoate
CID 169478627
tert-butyl 3-(4-methoxy-4-oxobut-1-enyl)benzoate
CID 170501800
methyl (E)-4-pyridin-3-ylbut-3-enoate
CID 11513847
methyl 4-(4-amino-3-hydroxyphenyl)but-3-enoate
CID 170500638
methyl 4-(3,4,5-trichlorophenyl)but-3-enoate
CID 170500693
methyl 4-[3-fluoro-4-(trifluoromethyl)phenyl]but-3-enoate
CID 170501385
ethyl 4-(3-chlorophenyl)but-3-enoate
CID 170795542
methyl 4-(2-methylpyrimidin-5-yl)but-3-enoate
CID 170500325
ethyl 4-[3-(ethylaminomethyl)phenyl]but-3-enoate
CID 170796522
methyl 4-(3-fluoro-5-hydroxyphenyl)but-3-enoate
CID 170500473

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-sulfanylphenyl)but-3-enoate?
The IUPAC name of methyl 4-(3-sulfanylphenyl)but-3-enoate (CID 170500301) is methyl 4-(3-sulfanylphenyl)but-3-enoate.
What is the SMILES notation for methyl 4-(3-sulfanylphenyl)but-3-enoate?
The canonical SMILES for methyl 4-(3-sulfanylphenyl)but-3-enoate is COC(=O)CC=Cc1cccc(S)c1.
What is the InChIKey of methyl 4-(3-sulfanylphenyl)but-3-enoate?
The InChIKey is LPWJKAUNPFWRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2S/c1-13-11(12)7-3-5-9-4-2-6-10(14)8-9/h2-6,8,14H,7H2,1H3.
What are the key properties of methyl 4-(3-sulfanylphenyl)but-3-enoate?
methyl 4-(3-sulfanylphenyl)but-3-enoate has a molecular weight of 208.28 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-sulfanylphenyl)but-3-enoate is sourced from PubChem (CID 170500301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).