methyl 3-(benzenesulfonyl)-4-sulfanylbutanoate

C11H14O4S2 — CID 164520990

IUPACmethyl 3-(benzenesulfonyl)-4-sulfanylbutanoate
SMILESCOC(=O)CC(CS)S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H14O4S2/c1-15-11(12)7-10(8-16)17(13,14)9-5-3-2-4-6-9/h2-6,10,16H,7-8H2,1H3
InChIKeyRICKYNCTUTWSJC-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.32
Rot. Bonds5

About methyl 3-(benzenesulfonyl)-4-sulfanylbutanoate

methyl 3-(benzenesulfonyl)-4-sulfanylbutanoate (PubChem CID 164520990) has the molecular formula C11H14O4S2 and a molecular weight of 274.36 g/mol. Its IUPAC name is methyl 3-(benzenesulfonyl)-4-sulfanylbutanoate.

Molecular Properties

Compound Namemethyl 3-(benzenesulfonyl)-4-sulfanylbutanoate
PubChem CID164520990
Molecular FormulaC11H14O4S2
Molecular Weight274.36 g/mol
Exact Mass274.03
IUPAC Namemethyl 3-(benzenesulfonyl)-4-sulfanylbutanoate
SMILESCOC(=O)CC(CS)S(=O)(=O)c1ccccc1
InChIInChI=1S/C11H14O4S2/c1-15-11(12)7-10(8-16)17(13,14)9-5-3-2-4-6-9/h2-6,10,16H,7-8H2,1H3
InChIKeyRICKYNCTUTWSJC-UHFFFAOYSA-N
XLogP1.32
TPSA60.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 3-amino-3-(benzenesulfonyl)propanoate
CID 174645699
methyl 3-(benzenesulfonamido)-3-hydroxypropanoate
CID 67140926
methyl 6-(benzenesulfonyl)-9-oxodecanoate
CID 11121367
methyl 7-(benzenesulfonyl)-10-oxoundecanoate
CID 134907441
dimethyl (3R,4R)-3,4-diphenylhexanedioate
CID 10969442
methanesulfonic acid;methyl 3-amino-3-phenylpropanoate
CID 86623650
methyl 3-(4-methylsulfonylphenyl)sulfonylbutanoate
CID 63237942
methyl 3-(benzenesulfonamido)-3-thiophen-2-ylpropanoate
CID 60715441
methyl 3-benzoyl-4-oxo-4-phenylbutanoate
CID 10979354
methyl (3S)-3-(4-methoxyphenyl)-3-phenylpropanoate
CID 134965407
methyl 2-(benzenesulfonylmethylsulfonyl)acetate
CID 15026753
(3S)-3-(benzenesulfonyl)-4-methoxybutan-2-one
CID 15939088

Frequently Asked Questions

What is the IUPAC name of methyl 3-(benzenesulfonyl)-4-sulfanylbutanoate?
The IUPAC name of methyl 3-(benzenesulfonyl)-4-sulfanylbutanoate (CID 164520990) is methyl 3-(benzenesulfonyl)-4-sulfanylbutanoate.
What is the SMILES notation for methyl 3-(benzenesulfonyl)-4-sulfanylbutanoate?
The canonical SMILES for methyl 3-(benzenesulfonyl)-4-sulfanylbutanoate is COC(=O)CC(CS)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 3-(benzenesulfonyl)-4-sulfanylbutanoate?
The InChIKey is RICKYNCTUTWSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S2/c1-15-11(12)7-10(8-16)17(13,14)9-5-3-2-4-6-9/h2-6,10,16H,7-8H2,1H3.
What are the key properties of methyl 3-(benzenesulfonyl)-4-sulfanylbutanoate?
methyl 3-(benzenesulfonyl)-4-sulfanylbutanoate has a molecular weight of 274.36 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(benzenesulfonyl)-4-sulfanylbutanoate is sourced from PubChem (CID 164520990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).