methyl 3-methyl-2-phenylsulfanylbutanoate

C12H16O2S — CID 12865612

IUPACmethyl 3-methyl-2-phenylsulfanylbutanoate
SMILESCOC(=O)C(Sc1ccccc1)C(C)C
InChIInChI=1S/C12H16O2S/c1-9(2)11(12(13)14-3)15-10-7-5-4-6-8-10/h4-9,11H,1-3H3
InChIKeyAOGQDGNIGNLSQJ-UHFFFAOYSA-N
MW224.32 g/mol
LogP2.98
Rot. Bonds4

About methyl 3-methyl-2-phenylsulfanylbutanoate

methyl 3-methyl-2-phenylsulfanylbutanoate (PubChem CID 12865612) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is methyl 3-methyl-2-phenylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-phenylsulfanylbutanoate
PubChem CID12865612
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Namemethyl 3-methyl-2-phenylsulfanylbutanoate
SMILESCOC(=O)C(Sc1ccccc1)C(C)C
InChIInChI=1S/C12H16O2S/c1-9(2)11(12(13)14-3)15-10-7-5-4-6-8-10/h4-9,11H,1-3H3
InChIKeyAOGQDGNIGNLSQJ-UHFFFAOYSA-N
XLogP2.98
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 ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 2-(phenylsulfinyl)acetate
CID 84191
3-(Phenylthio)propanoic acid
CID 222492
17277-58-6
CID 123375
Methyl 3-(phenylsulfonyl)propionate
CID 4193353
4-(Phenylthio)butanoic acid
CID 97324
Acetic acid, (phenylthio)-, ethyl ester
CID 97312
Propionic acid, 2-methyl-2-(phenylthio)-
CID 199886
2-(Phenylsulfanyl)propanoic acid
CID 271499
Ethyl Fluoro(phenylthio)acetate
CID 11148583
3-Methyl-2-(phenylsulfanyl)butanoic acid
CID 15555177
Ethyl 3-phenylthiopropionate
CID 320403
Methyl 3-(phenylthio)propionate
CID 350367

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-phenylsulfanylbutanoate?
The IUPAC name of methyl 3-methyl-2-phenylsulfanylbutanoate (CID 12865612) is methyl 3-methyl-2-phenylsulfanylbutanoate.
What is the SMILES notation for methyl 3-methyl-2-phenylsulfanylbutanoate?
The canonical SMILES for methyl 3-methyl-2-phenylsulfanylbutanoate is COC(=O)C(Sc1ccccc1)C(C)C.
What is the InChIKey of methyl 3-methyl-2-phenylsulfanylbutanoate?
The InChIKey is AOGQDGNIGNLSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c1-9(2)11(12(13)14-3)15-10-7-5-4-6-8-10/h4-9,11H,1-3H3.
What are the key properties of methyl 3-methyl-2-phenylsulfanylbutanoate?
methyl 3-methyl-2-phenylsulfanylbutanoate has a molecular weight of 224.32 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-phenylsulfanylbutanoate is sourced from PubChem (CID 12865612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).