2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-methylbutanoic acid

C14H17BrO4S — CID 105354251

IUPAC2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-methylbutanoic acid
SMILESCC(C)C(SCc1cc2c(cc1Br)OCCO2)C(=O)O
InChIInChI=1S/C14H17BrO4S/c1-8(2)13(14(16)17)20-7-9-5-11-12(6-10(9)15)19-4-3-18-11/h5-6,8,13H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyIJVUVFIAMXZKRY-UHFFFAOYSA-N
MW361.26 g/mol
LogP3.56
Rot. Bonds5

About 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-methylbutanoic acid

2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-methylbutanoic acid (PubChem CID 105354251) has the molecular formula C14H17BrO4S and a molecular weight of 361.26 g/mol. Its IUPAC name is 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-methylbutanoic acid
PubChem CID105354251
Molecular FormulaC14H17BrO4S
Molecular Weight361.26 g/mol
Exact Mass360.00
IUPAC Name2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-methylbutanoic acid
SMILESCC(C)C(SCc1cc2c(cc1Br)OCCO2)C(=O)O
InChIInChI=1S/C14H17BrO4S/c1-8(2)13(14(16)17)20-7-9-5-11-12(6-10(9)15)19-4-3-18-11/h5-6,8,13H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyIJVUVFIAMXZKRY-UHFFFAOYSA-N
XLogP3.56
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-methylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]propanamide
CID 94038365
3-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanoic acid
CID 117484693
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-(2,6-dichlorophenyl)propanamide
CID 24512381
2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylsulfanyl]-3-methylbutanoic acid
CID 105353774
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-N-(2,4-difluorophenyl)propanamide
CID 46634176
2-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)acetic acid
CID 117353201
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 2-ethylbutanoate
CID 60554739
N-benzyl-2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]acetamide
CID 8966941
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 8913551
2-[(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoic acid
CID 64988447
5-bromo-6-(ethylsulfanylmethyl)-1,3-benzodioxole
CID 10446062
N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine
CID 60685789

Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-methylbutanoic acid?
The IUPAC name of 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-methylbutanoic acid (CID 105354251) is 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-methylbutanoic acid is CC(C)C(SCc1cc2c(cc1Br)OCCO2)C(=O)O.
What is the InChIKey of 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-methylbutanoic acid?
The InChIKey is IJVUVFIAMXZKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO4S/c1-8(2)13(14(16)17)20-7-9-5-11-12(6-10(9)15)19-4-3-18-11/h5-6,8,13H,3-4,7H2,1-2H3,(H,16,17).
What are the key properties of 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-methylbutanoic acid?
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-methylbutanoic acid has a molecular weight of 361.26 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-methylbutanoic acid is sourced from PubChem (CID 105354251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).