2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylsulfanyl]-3-methylbutanoic acid

C14H17ClO3S — CID 105353774

IUPAC2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylsulfanyl]-3-methylbutanoic acid
SMILESCC(C)C(SCc1cc(Cl)cc2c1OCC2)C(=O)O
InChIInChI=1S/C14H17ClO3S/c1-8(2)13(14(16)17)19-7-10-6-11(15)5-9-3-4-18-12(9)10/h5-6,8,13H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyWPODYEIQWZJSMX-UHFFFAOYSA-N
MW300.81 g/mol
LogP3.62
Rot. Bonds5

About 2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylsulfanyl]-3-methylbutanoic acid

2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylsulfanyl]-3-methylbutanoic acid (PubChem CID 105353774) has the molecular formula C14H17ClO3S and a molecular weight of 300.81 g/mol. Its IUPAC name is 2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylsulfanyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylsulfanyl]-3-methylbutanoic acid
PubChem CID105353774
Molecular FormulaC14H17ClO3S
Molecular Weight300.81 g/mol
Exact Mass300.06
IUPAC Name2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylsulfanyl]-3-methylbutanoic acid
SMILESCC(C)C(SCc1cc(Cl)cc2c1OCC2)C(=O)O
InChIInChI=1S/C14H17ClO3S/c1-8(2)13(14(16)17)19-7-10-6-11(15)5-9-3-4-18-12(9)10/h5-6,8,13H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyWPODYEIQWZJSMX-UHFFFAOYSA-N
XLogP3.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylsulfanyl]-3-methylbutanoic acid with MolForge

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Related Compounds

2-[[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122073245
5-chloro-7-(2-chloropropyl)-2,3-dihydro-1-benzofuran
CID 126973912
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-(propan-2-ylamino)propan-2-one
CID 116554886
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)decan-2-one
CID 115796413
(2S)-2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylamino]-3-methylbutan-1-ol
CID 114982869
6-amino-1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-3-methylhexan-2-one
CID 116613481
2-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-3-methylbutanoic acid
CID 105354251
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-5-(propan-2-ylamino)pentan-2-one
CID 116558182
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-4-(ethylamino)pentan-2-one
CID 116566712
1-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)but-3-en-2-one
CID 103453608
2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methyl-ethylamino]acetic acid
CID 113403387
2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1-(5-chloro-2-methylphenyl)ethanone
CID 115796449

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylsulfanyl]-3-methylbutanoic acid?
The IUPAC name of 2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylsulfanyl]-3-methylbutanoic acid (CID 105353774) is 2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylsulfanyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylsulfanyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylsulfanyl]-3-methylbutanoic acid is CC(C)C(SCc1cc(Cl)cc2c1OCC2)C(=O)O.
What is the InChIKey of 2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylsulfanyl]-3-methylbutanoic acid?
The InChIKey is WPODYEIQWZJSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO3S/c1-8(2)13(14(16)17)19-7-10-6-11(15)5-9-3-4-18-12(9)10/h5-6,8,13H,3-4,7H2,1-2H3,(H,16,17).
What are the key properties of 2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylsulfanyl]-3-methylbutanoic acid?
2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylsulfanyl]-3-methylbutanoic acid has a molecular weight of 300.81 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2,3-dihydro-1-benzofuran-7-yl)methylsulfanyl]-3-methylbutanoic acid is sourced from PubChem (CID 105353774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).