(4-methyl-2-sulfanylphenyl) 2-(2-methylpyrrol-2-yl)butanoate

C16H19NO2S — CID 174311412

IUPAC(4-methyl-2-sulfanylphenyl) 2-(2-methylpyrrol-2-yl)butanoate
SMILESCCC(C(=O)Oc1ccc(C)cc1S)C1(C)C=CC=N1
InChIInChI=1S/C16H19NO2S/c1-4-12(16(3)8-5-9-17-16)15(18)19-13-7-6-11(2)10-14(13)20/h5-10,12,20H,4H2,1-3H3
InChIKeyJSTYLGIYZLAZDA-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.61
Rot. Bonds4

About (4-methyl-2-sulfanylphenyl) 2-(2-methylpyrrol-2-yl)butanoate

(4-methyl-2-sulfanylphenyl) 2-(2-methylpyrrol-2-yl)butanoate (PubChem CID 174311412) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is (4-methyl-2-sulfanylphenyl) 2-(2-methylpyrrol-2-yl)butanoate.

Molecular Properties

Compound Name(4-methyl-2-sulfanylphenyl) 2-(2-methylpyrrol-2-yl)butanoate
PubChem CID174311412
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Name(4-methyl-2-sulfanylphenyl) 2-(2-methylpyrrol-2-yl)butanoate
SMILESCCC(C(=O)Oc1ccc(C)cc1S)C1(C)C=CC=N1
InChIInChI=1S/C16H19NO2S/c1-4-12(16(3)8-5-9-17-16)15(18)19-13-7-6-11(2)10-14(13)20/h5-10,12,20H,4H2,1-3H3
InChIKeyJSTYLGIYZLAZDA-UHFFFAOYSA-N
XLogP3.61
TPSA38.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.61
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'}

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Related Compounds

(4-methyl-2-sulfanylphenyl) 2-thiophen-3-ylbutanoate
CID 19023761
(2,4-dimethylphenyl) 2-methylbutanoate
CID 20826576
(2-bromo-4-methylphenyl) butanoate
CID 19184226
ethyl (5-methyl-2-propan-2-ylphenyl) carbonate
CID 162444144
(2,4-dimethylphenyl) 2-methoxyethyl carbonate
CID 118088611
(2-amino-4-methylphenyl) methyl carbonate
CID 130705115
bis[4-methyl-2-(1-propoxyethyl)phenyl] carbonate
CID 90300736
(2,4-dimethylphenyl) 2-(2-ethoxyethoxy)ethyl carbonate
CID 118088602
3-ethyl-1-(2-methoxy-5-methylphenyl)pentan-1-one
CID 115795319
5-methyl-2-(2,4,6-trimethylphenoxy)benzenethiol
CID 143168290
ethyl 2-(2-amino-5-methylphenoxy)pentanoate
CID 83034439
[10-(2-ethylhexoxycarbonyloxy)-2,6-dimethylanthracen-9-yl] 2-ethylhexyl carbonate
CID 135239787

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-sulfanylphenyl) 2-(2-methylpyrrol-2-yl)butanoate?
The IUPAC name of (4-methyl-2-sulfanylphenyl) 2-(2-methylpyrrol-2-yl)butanoate (CID 174311412) is (4-methyl-2-sulfanylphenyl) 2-(2-methylpyrrol-2-yl)butanoate.
What is the SMILES notation for (4-methyl-2-sulfanylphenyl) 2-(2-methylpyrrol-2-yl)butanoate?
The canonical SMILES for (4-methyl-2-sulfanylphenyl) 2-(2-methylpyrrol-2-yl)butanoate is CCC(C(=O)Oc1ccc(C)cc1S)C1(C)C=CC=N1.
What is the InChIKey of (4-methyl-2-sulfanylphenyl) 2-(2-methylpyrrol-2-yl)butanoate?
The InChIKey is JSTYLGIYZLAZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-4-12(16(3)8-5-9-17-16)15(18)19-13-7-6-11(2)10-14(13)20/h5-10,12,20H,4H2,1-3H3.
What are the key properties of (4-methyl-2-sulfanylphenyl) 2-(2-methylpyrrol-2-yl)butanoate?
(4-methyl-2-sulfanylphenyl) 2-(2-methylpyrrol-2-yl)butanoate has a molecular weight of 289.40 g/mol, XLogP of 3.61, 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-(2-methylpyrrol-2-yl)butanoate is sourced from PubChem (CID 174311412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).