3-(diethoxyphosphorylsulfanylmethyl)-1-benzofuran

C13H17O4PS — CID 102263185

IUPAC3-(diethoxyphosphorylsulfanylmethyl)-1-benzofuran
SMILESCCOP(=O)(OCC)SCc1coc2ccccc12
InChIInChI=1S/C13H17O4PS/c1-3-16-18(14,17-4-2)19-10-11-9-15-13-8-6-5-7-12(11)13/h5-9H,3-4,10H2,1-2H3
InChIKeyRLJUTMKBPCEXMT-UHFFFAOYSA-N
MW300.32 g/mol
LogP4.85
Rot. Bonds7

About 3-(diethoxyphosphorylsulfanylmethyl)-1-benzofuran

3-(diethoxyphosphorylsulfanylmethyl)-1-benzofuran (PubChem CID 102263185) has the molecular formula C13H17O4PS and a molecular weight of 300.32 g/mol. Its IUPAC name is 3-(diethoxyphosphorylsulfanylmethyl)-1-benzofuran.

Molecular Properties

Compound Name3-(diethoxyphosphorylsulfanylmethyl)-1-benzofuran
PubChem CID102263185
Molecular FormulaC13H17O4PS
Molecular Weight300.32 g/mol
Exact Mass300.06
IUPAC Name3-(diethoxyphosphorylsulfanylmethyl)-1-benzofuran
SMILESCCOP(=O)(OCC)SCc1coc2ccccc12
InChIInChI=1S/C13H17O4PS/c1-3-16-18(14,17-4-2)19-10-11-9-15-13-8-6-5-7-12(11)13/h5-9H,3-4,10H2,1-2H3
InChIKeyRLJUTMKBPCEXMT-UHFFFAOYSA-N
XLogP4.85
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

S-ethyl 2-(1-benzofuran-3-yl)ethanethioate
CID 91620594
3-(bromomethyl)-1-benzofuran;3-(diethoxyphosphorylmethyl)-1-benzofuran;triethyl phosphite
CID 159106172
1-benzofuran-3-ylmethyl(triethyl)azanium
CID 177385242
1-(1-benzofuran-3-yl)-N-(methoxymethyl)methanamine
CID 115258609
1-(1-benzofuran-3-yl)-3-methylbutan-2-one
CID 164836556
3-(6-methoxyhexyl)-1-benzofuran
CID 67274703
acetyl 2-(1-benzofuran-3-yl)acetate
CID 175154988
1-(1-benzofuran-3-yl)butan-2-amine
CID 80702281
ethyl 2-[2-(1-benzofuran-3-yl)ethylamino]-2-oxoacetate
CID 115142072
ethyl 4-[2-(1-benzofuran-3-yl)acetyl]piperazine-1-carboxylate
CID 110854089
N-[2-(1-benzofuran-3-yl)ethyl]-2-(hydroxymethyl)butanamide
CID 115186726
2-(1-benzofuran-3-yl)-N-pentylacetamide
CID 110485830

Frequently Asked Questions

What is the IUPAC name of 3-(diethoxyphosphorylsulfanylmethyl)-1-benzofuran?
The IUPAC name of 3-(diethoxyphosphorylsulfanylmethyl)-1-benzofuran (CID 102263185) is 3-(diethoxyphosphorylsulfanylmethyl)-1-benzofuran.
What is the SMILES notation for 3-(diethoxyphosphorylsulfanylmethyl)-1-benzofuran?
The canonical SMILES for 3-(diethoxyphosphorylsulfanylmethyl)-1-benzofuran is CCOP(=O)(OCC)SCc1coc2ccccc12.
What is the InChIKey of 3-(diethoxyphosphorylsulfanylmethyl)-1-benzofuran?
The InChIKey is RLJUTMKBPCEXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17O4PS/c1-3-16-18(14,17-4-2)19-10-11-9-15-13-8-6-5-7-12(11)13/h5-9H,3-4,10H2,1-2H3.
What are the key properties of 3-(diethoxyphosphorylsulfanylmethyl)-1-benzofuran?
3-(diethoxyphosphorylsulfanylmethyl)-1-benzofuran has a molecular weight of 300.32 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethoxyphosphorylsulfanylmethyl)-1-benzofuran is sourced from PubChem (CID 102263185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).