(4-methyl-2-sulfanylphenyl) 2-thiophen-3-ylbutanoate

C15H16O2S2 — CID 19023761

IUPAC(4-methyl-2-sulfanylphenyl) 2-thiophen-3-ylbutanoate
SMILESCCC(C(=O)Oc1ccc(C)cc1S)c1ccsc1
InChIInChI=1S/C15H16O2S2/c1-3-12(11-6-7-19-9-11)15(16)17-13-5-4-10(2)8-14(13)18/h4-9,12,18H,3H2,1-2H3
InChIKeyKVGRTWCWJRHSKU-UHFFFAOYSA-N
MW292.43 g/mol
LogP4.44
Rot. Bonds4

About (4-methyl-2-sulfanylphenyl) 2-thiophen-3-ylbutanoate

(4-methyl-2-sulfanylphenyl) 2-thiophen-3-ylbutanoate (PubChem CID 19023761) has the molecular formula C15H16O2S2 and a molecular weight of 292.43 g/mol. Its IUPAC name is (4-methyl-2-sulfanylphenyl) 2-thiophen-3-ylbutanoate.

Molecular Properties

Compound Name(4-methyl-2-sulfanylphenyl) 2-thiophen-3-ylbutanoate
PubChem CID19023761
Molecular FormulaC15H16O2S2
Molecular Weight292.43 g/mol
Exact Mass292.06
IUPAC Name(4-methyl-2-sulfanylphenyl) 2-thiophen-3-ylbutanoate
SMILESCCC(C(=O)Oc1ccc(C)cc1S)c1ccsc1
InChIInChI=1S/C15H16O2S2/c1-3-12(11-6-7-19-9-11)15(16)17-13-5-4-10(2)8-14(13)18/h4-9,12,18H,3H2,1-2H3
InChIKeyKVGRTWCWJRHSKU-UHFFFAOYSA-N
XLogP4.44
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-methyl-2-sulfanylphenyl) 2-thiophen-3-ylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-thiophen-3-ylbutanoate
CID 12577566
(4-methyl-2-sulfanylphenyl) 2-(2-methylpyrrol-2-yl)butanoate
CID 174311412
(2,4-dimethylphenyl) 2-methylbutanoate
CID 20826576
methyl 3-amino-2-thiophen-3-ylpropanoate
CID 19756646
methyl 3-methyl-2-(1-thiophen-3-ylethylamino)pentanoate
CID 62089111
ethyl (3S)-3-amino-3-thiophen-3-ylpropanoate
CID 29059787
ethyl 2-(ethylamino)-2-thiophen-3-ylacetate
CID 60785866
(3-methylphenyl) 2-phenylbutanoate
CID 91719286
2-methyl-1-thiophen-3-ylbutan-1-ol
CID 65099391
(2S,3S)-3-methyl-2-(2-thiophen-3-ylpropanoylamino)pentanoic acid
CID 91644897
2-amino-N-(2-hydroxy-2-thiophen-3-ylethyl)-5-methylbenzamide
CID 106434384
[4-[(R)-amino(thiophen-3-yl)methyl]-2-hydroxyphenyl] acetate
CID 171233745

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-sulfanylphenyl) 2-thiophen-3-ylbutanoate?
The IUPAC name of (4-methyl-2-sulfanylphenyl) 2-thiophen-3-ylbutanoate (CID 19023761) is (4-methyl-2-sulfanylphenyl) 2-thiophen-3-ylbutanoate.
What is the SMILES notation for (4-methyl-2-sulfanylphenyl) 2-thiophen-3-ylbutanoate?
The canonical SMILES for (4-methyl-2-sulfanylphenyl) 2-thiophen-3-ylbutanoate is CCC(C(=O)Oc1ccc(C)cc1S)c1ccsc1.
What is the InChIKey of (4-methyl-2-sulfanylphenyl) 2-thiophen-3-ylbutanoate?
The InChIKey is KVGRTWCWJRHSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O2S2/c1-3-12(11-6-7-19-9-11)15(16)17-13-5-4-10(2)8-14(13)18/h4-9,12,18H,3H2,1-2H3.
What are the key properties of (4-methyl-2-sulfanylphenyl) 2-thiophen-3-ylbutanoate?
(4-methyl-2-sulfanylphenyl) 2-thiophen-3-ylbutanoate has a molecular weight of 292.43 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-sulfanylphenyl) 2-thiophen-3-ylbutanoate is sourced from PubChem (CID 19023761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).