methyl 3-benzylsulfanyl-2-methylbutanoate

C13H18O2S — CID 15091648

IUPACmethyl 3-benzylsulfanyl-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)SCc1ccccc1
InChIInChI=1S/C13H18O2S/c1-10(13(14)15-3)11(2)16-9-12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3
InChIKeySVUAEVJFSDOMKU-UHFFFAOYSA-N
MW238.35 g/mol
LogP3.12
Rot. Bonds5

About methyl 3-benzylsulfanyl-2-methylbutanoate

methyl 3-benzylsulfanyl-2-methylbutanoate (PubChem CID 15091648) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is methyl 3-benzylsulfanyl-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 3-benzylsulfanyl-2-methylbutanoate
PubChem CID15091648
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Namemethyl 3-benzylsulfanyl-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)SCc1ccccc1
InChIInChI=1S/C13H18O2S/c1-10(13(14)15-3)11(2)16-9-12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3
InChIKeySVUAEVJFSDOMKU-UHFFFAOYSA-N
XLogP3.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[(2-chlorophenyl)methylsulfanyl]-2-methylbutanoate
CID 103287985
methyl 3-[(4-methoxyphenyl)methylsulfanyl]-2-methyl-3-phenylpropanoate
CID 122634776
methyl (2R,3S)-2-methyl-3-phenylsulfanylbutanoate
CID 10353592
methyl (2R,3R)-2,3-dimethyl-4-phenylbutanoate
CID 170849387
methyl (2S)-2-benzylsulfanyl-2-(4-methylphenyl)acetate
CID 139042093
dimethyl (2S,3S)-2-benzylsulfanyl-3-(methoxycarbonylamino)butanedioate
CID 10688597
(2S,3R)-3-benzylsulfanyl-2-(phenylmethoxycarbonylamino)butanoic acid
CID 91872587
(2R)-2-benzylsulfanylpropanehydrazide
CID 28840047
methyl 2-benzylsulfanyl-2-(2-chlorophenyl)acetate
CID 101493270
methyl (2S)-2-benzylsulfanyl-2-(4-methylanilino)acetate
CID 11301080
methyl 2-methyl-3-phenylpropanoate
CID 11105919
2-benzylsulfanyl-2-(methoxymethylsulfanyl)acetamide
CID 121220787

Frequently Asked Questions

What is the IUPAC name of methyl 3-benzylsulfanyl-2-methylbutanoate?
The IUPAC name of methyl 3-benzylsulfanyl-2-methylbutanoate (CID 15091648) is methyl 3-benzylsulfanyl-2-methylbutanoate.
What is the SMILES notation for methyl 3-benzylsulfanyl-2-methylbutanoate?
The canonical SMILES for methyl 3-benzylsulfanyl-2-methylbutanoate is COC(=O)C(C)C(C)SCc1ccccc1.
What is the InChIKey of methyl 3-benzylsulfanyl-2-methylbutanoate?
The InChIKey is SVUAEVJFSDOMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-10(13(14)15-3)11(2)16-9-12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3.
What are the key properties of methyl 3-benzylsulfanyl-2-methylbutanoate?
methyl 3-benzylsulfanyl-2-methylbutanoate has a molecular weight of 238.35 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzylsulfanyl-2-methylbutanoate is sourced from PubChem (CID 15091648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).