methyl 2-(3-methylphenyl)sulfanylbutanoate

C12H16O2S — CID 54062372

IUPACmethyl 2-(3-methylphenyl)sulfanylbutanoate
SMILESCCC(Sc1cccc(C)c1)C(=O)OC
InChIInChI=1S/C12H16O2S/c1-4-11(12(13)14-3)15-10-7-5-6-9(2)8-10/h5-8,11H,4H2,1-3H3
InChIKeyMAPYHGVEVIHWHM-UHFFFAOYSA-N
MW224.32 g/mol
LogP3.04
Rot. Bonds4

About methyl 2-(3-methylphenyl)sulfanylbutanoate

methyl 2-(3-methylphenyl)sulfanylbutanoate (PubChem CID 54062372) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is methyl 2-(3-methylphenyl)sulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-(3-methylphenyl)sulfanylbutanoate
PubChem CID54062372
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Namemethyl 2-(3-methylphenyl)sulfanylbutanoate
SMILESCCC(Sc1cccc(C)c1)C(=O)OC
InChIInChI=1S/C12H16O2S/c1-4-11(12(13)14-3)15-10-7-5-6-9(2)8-10/h5-8,11H,4H2,1-3H3
InChIKeyMAPYHGVEVIHWHM-UHFFFAOYSA-N
XLogP3.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(3-methylphenyl)sulfanyl-2-methylsulfanylacetate
CID 154759578
3-hydroxy-2-(3-methylphenyl)sulfanylpropanoic acid
CID 61242350
ethyl 2-(3-formylphenyl)sulfanylbutanoate
CID 66354075
2-(3-methoxyphenyl)sulfanylbutanehydrazide
CID 63582830
methyl 2-[4-(2-methylpropanoyl)phenyl]sulfanylbutanoate
CID 82164885
3-(1-oxo-1-propan-2-yloxybutan-2-yl)sulfanylbenzoic acid
CID 82365585
3-methyl-N-[3-[1-(3-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18906859
2-(3-aminophenyl)sulfanylbutanoic acid
CID 79133300
ethyl 2-(3,4-dimethylphenyl)sulfanylbutanoate
CID 60730667
methyl 2-phenylsulfanylhexanoate
CID 12957041
methyl 2-(4-pentanoylphenyl)sulfanylbutanoate
CID 82164770
N-carbamoyl-2-(3-methylphenyl)sulfanylpropanamide
CID 47449269

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-methylphenyl)sulfanylbutanoate?
The IUPAC name of methyl 2-(3-methylphenyl)sulfanylbutanoate (CID 54062372) is methyl 2-(3-methylphenyl)sulfanylbutanoate.
What is the SMILES notation for methyl 2-(3-methylphenyl)sulfanylbutanoate?
The canonical SMILES for methyl 2-(3-methylphenyl)sulfanylbutanoate is CCC(Sc1cccc(C)c1)C(=O)OC.
What is the InChIKey of methyl 2-(3-methylphenyl)sulfanylbutanoate?
The InChIKey is MAPYHGVEVIHWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-4-11(12(13)14-3)15-10-7-5-6-9(2)8-10/h5-8,11H,4H2,1-3H3.
What are the key properties of methyl 2-(3-methylphenyl)sulfanylbutanoate?
methyl 2-(3-methylphenyl)sulfanylbutanoate has a molecular weight of 224.32 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-methylphenyl)sulfanylbutanoate is sourced from PubChem (CID 54062372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).