methyl 3-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)butanoate

C14H18O3S — CID 79226651

IUPACmethyl 3-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)butanoate
SMILESCOC(=O)CC(C)SCC1COc2ccccc21
InChIInChI=1S/C14H18O3S/c1-10(7-14(15)16-2)18-9-11-8-17-13-6-4-3-5-12(11)13/h3-6,10-11H,7-9H2,1-2H3
InChIKeyMJESTPNUFXGVNL-UHFFFAOYSA-N
MW266.36 g/mol
LogP2.85
Rot. Bonds5

About methyl 3-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)butanoate

methyl 3-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)butanoate (PubChem CID 79226651) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is methyl 3-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)butanoate.

Molecular Properties

Compound Namemethyl 3-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)butanoate
PubChem CID79226651
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Namemethyl 3-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)butanoate
SMILESCOC(=O)CC(C)SCC1COc2ccccc21
InChIInChI=1S/C14H18O3S/c1-10(7-14(15)16-2)18-9-11-8-17-13-6-4-3-5-12(11)13/h3-6,10-11H,7-9H2,1-2H3
InChIKeyMJESTPNUFXGVNL-UHFFFAOYSA-N
XLogP2.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,3-dihydro-1-benzofuran-3-yl)-3-methylbutanoic acid
CID 81008483
(2R)-2-(2,3-dihydro-1-benzofuran-3-ylmethylamino)propanoic acid
CID 83194430
1-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)propan-2-amine
CID 79229949
ethyl 2-(2,3-dihydro-1-benzofuran-3-ylmethylamino)propanoate
CID 79226267
4-(2,3-dihydro-1-benzofuran-3-yl)-2-methylbutanoic acid
CID 81008371
3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfanyl)butanoic acid
CID 66136945
methyl (2S)-2-(N-[2-(2,3-dihydro-1-benzofuran-3-yl)acetyl]anilino)propanoate
CID 70369283
methyl 2-[(3R,4R)-3-(2-methoxy-2-oxoethyl)-3,4-dihydro-2H-chromen-4-yl]propanoate
CID 155762836
2-acetamido-4-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)butanoic acid
CID 79218939
2-(2,3-dihydro-1-benzofuran-3-yl)ethyl acetate
CID 15732877
2-(2,3-dihydro-1-benzofuran-3-ylmethylsulfonyl)propanoic acid
CID 79229941
N-(4-acetamidophenyl)-2-(2,3-dihydro-1-benzofuran-3-yl)acetamide
CID 110753843

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)butanoate?
The IUPAC name of methyl 3-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)butanoate (CID 79226651) is methyl 3-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)butanoate.
What is the SMILES notation for methyl 3-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)butanoate?
The canonical SMILES for methyl 3-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)butanoate is COC(=O)CC(C)SCC1COc2ccccc21.
What is the InChIKey of methyl 3-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)butanoate?
The InChIKey is MJESTPNUFXGVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3S/c1-10(7-14(15)16-2)18-9-11-8-17-13-6-4-3-5-12(11)13/h3-6,10-11H,7-9H2,1-2H3.
What are the key properties of methyl 3-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)butanoate?
methyl 3-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)butanoate has a molecular weight of 266.36 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)butanoate is sourced from PubChem (CID 79226651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).