methyl 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)furan-2-carboxylate

C15H14O5S — CID 7457846

IUPACmethyl 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2ccc3c(c2)OCCO3)o1
InChIInChI=1S/C15H14O5S/c1-17-15(16)13-4-2-10(20-13)9-21-11-3-5-12-14(8-11)19-7-6-18-12/h2-5,8H,6-7,9H2,1H3
InChIKeyDPFCOOJXLDSXGO-UHFFFAOYSA-N
MW306.34 g/mol
LogP3.13
Rot. Bonds4

About methyl 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)furan-2-carboxylate

methyl 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)furan-2-carboxylate (PubChem CID 7457846) has the molecular formula C15H14O5S and a molecular weight of 306.34 g/mol. Its IUPAC name is methyl 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)furan-2-carboxylate
PubChem CID7457846
Molecular FormulaC15H14O5S
Molecular Weight306.34 g/mol
Exact Mass306.06
IUPAC Namemethyl 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)furan-2-carboxylate
SMILESCOC(=O)c1ccc(CSc2ccc3c(c2)OCCO3)o1
InChIInChI=1S/C15H14O5S/c1-17-15(16)13-4-2-10(20-13)9-21-11-3-5-12-14(8-11)19-7-6-18-12/h2-5,8H,6-7,9H2,1H3
InChIKeyDPFCOOJXLDSXGO-UHFFFAOYSA-N
XLogP3.13
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]furan-2-carboxylate
CID 22587207
methyl 5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carboxylate
CID 112778806
dimethyl 5-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)thiophene-2,4-dicarboxylate
CID 7976559
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(methoxymethyl)furan-2-carboxamide
CID 78824798
methyl 5-(2,2-dimethylpropylsulfanylmethyl)furan-2-carboxylate
CID 21060435
1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)furan-2-yl]ethanone
CID 113437432
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 2708596
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-5-(methoxymethyl)furan-2-carboxamide
CID 78824819
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-(methylcarbamoyl)acetamide
CID 7457809
methyl 5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)furan-2-carboxylate
CID 33449348
methyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(ethylamino)butanoate
CID 115478919
methyl 5-[(ethoxyamino)methyl]furan-2-carboxylate
CID 115279422

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)furan-2-carboxylate?
The IUPAC name of methyl 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)furan-2-carboxylate (CID 7457846) is methyl 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)furan-2-carboxylate.
What is the SMILES notation for methyl 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)furan-2-carboxylate?
The canonical SMILES for methyl 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)furan-2-carboxylate is COC(=O)c1ccc(CSc2ccc3c(c2)OCCO3)o1.
What is the InChIKey of methyl 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)furan-2-carboxylate?
The InChIKey is DPFCOOJXLDSXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O5S/c1-17-15(16)13-4-2-10(20-13)9-21-11-3-5-12-14(8-11)19-7-6-18-12/h2-5,8H,6-7,9H2,1H3.
What are the key properties of methyl 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)furan-2-carboxylate?
methyl 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)furan-2-carboxylate has a molecular weight of 306.34 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)furan-2-carboxylate is sourced from PubChem (CID 7457846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).