methyl 2-(1,3-benzodioxol-5-ylsulfanyl)-3-methylbutanoate

C13H16O4S — CID 117035578

IUPACmethyl 2-(1,3-benzodioxol-5-ylsulfanyl)-3-methylbutanoate
SMILESCOC(=O)C(Sc1ccc2c(c1)OCO2)C(C)C
InChIInChI=1S/C13H16O4S/c1-8(2)12(13(14)15-3)18-9-4-5-10-11(6-9)17-7-16-10/h4-6,8,12H,7H2,1-3H3
InChIKeyCAGVSTWETVZBLK-UHFFFAOYSA-N
MW268.33 g/mol
LogP2.70
Rot. Bonds4

About methyl 2-(1,3-benzodioxol-5-ylsulfanyl)-3-methylbutanoate

methyl 2-(1,3-benzodioxol-5-ylsulfanyl)-3-methylbutanoate (PubChem CID 117035578) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is methyl 2-(1,3-benzodioxol-5-ylsulfanyl)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-(1,3-benzodioxol-5-ylsulfanyl)-3-methylbutanoate
PubChem CID117035578
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Namemethyl 2-(1,3-benzodioxol-5-ylsulfanyl)-3-methylbutanoate
SMILESCOC(=O)C(Sc1ccc2c(c1)OCO2)C(C)C
InChIInChI=1S/C13H16O4S/c1-8(2)12(13(14)15-3)18-9-4-5-10-11(6-9)17-7-16-10/h4-6,8,12H,7H2,1-3H3
InChIKeyCAGVSTWETVZBLK-UHFFFAOYSA-N
XLogP2.70
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(1,3-benzodioxol-5-yloxy)propanoate
CID 4507465
methyl (2S)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoate
CID 70462401
methyl (2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
CID 9361963
methyl 3-(1,3-benzodioxol-5-ylamino)-2-methylbutanoate
CID 79391404
dimethyl 2-[(2-aminophenyl)sulfanyl-(1,3-benzodioxol-5-yl)methyl]propanedioate
CID 18968887
methyl 2-(6-bromo-1,3-benzodioxol-5-yl)propanoate
CID 105426519
tert-butyl 2-[[3-acetylsulfanyl-2-(1,3-benzodioxol-5-ylsulfanyl)propanoyl]amino]acetate
CID 139677510
(2R)-N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)sulfanylpropanamide
CID 2591470
(2R)-N-carbamoyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
CID 7652669
methyl 2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylacetate
CID 116860526
N-(1,3-benzodioxol-5-yl)-2-methoxypropanamide
CID 47299436
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoic acid
CID 16775944

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-benzodioxol-5-ylsulfanyl)-3-methylbutanoate?
The IUPAC name of methyl 2-(1,3-benzodioxol-5-ylsulfanyl)-3-methylbutanoate (CID 117035578) is methyl 2-(1,3-benzodioxol-5-ylsulfanyl)-3-methylbutanoate.
What is the SMILES notation for methyl 2-(1,3-benzodioxol-5-ylsulfanyl)-3-methylbutanoate?
The canonical SMILES for methyl 2-(1,3-benzodioxol-5-ylsulfanyl)-3-methylbutanoate is COC(=O)C(Sc1ccc2c(c1)OCO2)C(C)C.
What is the InChIKey of methyl 2-(1,3-benzodioxol-5-ylsulfanyl)-3-methylbutanoate?
The InChIKey is CAGVSTWETVZBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S/c1-8(2)12(13(14)15-3)18-9-4-5-10-11(6-9)17-7-16-10/h4-6,8,12H,7H2,1-3H3.
What are the key properties of methyl 2-(1,3-benzodioxol-5-ylsulfanyl)-3-methylbutanoate?
methyl 2-(1,3-benzodioxol-5-ylsulfanyl)-3-methylbutanoate has a molecular weight of 268.33 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-benzodioxol-5-ylsulfanyl)-3-methylbutanoate is sourced from PubChem (CID 117035578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).