methyl 3-phenylsulfanylbutanoate

C11H14O2S — CID 10750953

IUPACmethyl 3-phenylsulfanylbutanoate
SMILESCOC(=O)CC(C)Sc1ccccc1
InChIInChI=1S/C11H14O2S/c1-9(8-11(12)13-2)14-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChIKeyHGIOPWJVKFOFPO-UHFFFAOYSA-N
MW210.30 g/mol
LogP2.73
Rot. Bonds4

About methyl 3-phenylsulfanylbutanoate

methyl 3-phenylsulfanylbutanoate (PubChem CID 10750953) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is methyl 3-phenylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 3-phenylsulfanylbutanoate
PubChem CID10750953
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC Namemethyl 3-phenylsulfanylbutanoate
SMILESCOC(=O)CC(C)Sc1ccccc1
InChIInChI=1S/C11H14O2S/c1-9(8-11(12)13-2)14-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChIKeyHGIOPWJVKFOFPO-UHFFFAOYSA-N
XLogP2.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-oxo-4-phenylsulfanylpentanoate
CID 10889971
5-phenylsulfanylhexan-3-one
CID 11275800
3-phenylsulfanylbutanehydrazide
CID 63582257
methyl (3R)-3-methyl-4-phenylbutanoate
CID 641406
methyl 3-(4-amino-3-chlorophenyl)sulfanylbutanoate
CID 79149263
methyl 3-[(6-acetyl-3-pyridinyl)sulfanyl]butanoate
CID 83118718
2-phenylsulfanylpropyl acetate
CID 15563434
methyl 3-(2-methylfuran-3-yl)sulfanylbutanoate
CID 107779007
methyl 4-methylboranyl-4-phenylsulfanylbutanoate
CID 142153831
dimethyl (3R,4R)-3,4-diphenylhexanedioate
CID 10969442
methyl (2R,3S)-2-methyl-3-phenylsulfanylbutanoate
CID 10353592
methyl 3-methyl-4-oxo-4-phenylbutanoate
CID 10774657

Frequently Asked Questions

What is the IUPAC name of methyl 3-phenylsulfanylbutanoate?
The IUPAC name of methyl 3-phenylsulfanylbutanoate (CID 10750953) is methyl 3-phenylsulfanylbutanoate.
What is the SMILES notation for methyl 3-phenylsulfanylbutanoate?
The canonical SMILES for methyl 3-phenylsulfanylbutanoate is COC(=O)CC(C)Sc1ccccc1.
What is the InChIKey of methyl 3-phenylsulfanylbutanoate?
The InChIKey is HGIOPWJVKFOFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S/c1-9(8-11(12)13-2)14-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3.
What are the key properties of methyl 3-phenylsulfanylbutanoate?
methyl 3-phenylsulfanylbutanoate has a molecular weight of 210.30 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-phenylsulfanylbutanoate is sourced from PubChem (CID 10750953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).