5-[chloro-(3-ethylthiophen-2-yl)methyl]-2-methyl-2,3-dihydro-1-benzofuran

C16H17ClOS — CID 79975169

IUPAC5-[chloro-(3-ethylthiophen-2-yl)methyl]-2-methyl-2,3-dihydro-1-benzofuran
SMILESCCc1ccsc1C(Cl)c1ccc2c(c1)CC(C)O2
InChIInChI=1S/C16H17ClOS/c1-3-11-6-7-19-16(11)15(17)12-4-5-14-13(9-12)8-10(2)18-14/h4-7,9-10,15H,3,8H2,1-2H3
InChIKeyGAOLHIMLKUHQMZ-UHFFFAOYSA-N
MW292.83 g/mol
LogP4.96
Rot. Bonds3

About 5-[chloro-(3-ethylthiophen-2-yl)methyl]-2-methyl-2,3-dihydro-1-benzofuran

5-[chloro-(3-ethylthiophen-2-yl)methyl]-2-methyl-2,3-dihydro-1-benzofuran (PubChem CID 79975169) has the molecular formula C16H17ClOS and a molecular weight of 292.83 g/mol. Its IUPAC name is 5-[chloro-(3-ethylthiophen-2-yl)methyl]-2-methyl-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name5-[chloro-(3-ethylthiophen-2-yl)methyl]-2-methyl-2,3-dihydro-1-benzofuran
PubChem CID79975169
Molecular FormulaC16H17ClOS
Molecular Weight292.83 g/mol
Exact Mass292.07
IUPAC Name5-[chloro-(3-ethylthiophen-2-yl)methyl]-2-methyl-2,3-dihydro-1-benzofuran
SMILESCCc1ccsc1C(Cl)c1ccc2c(c1)CC(C)O2
InChIInChI=1S/C16H17ClOS/c1-3-11-6-7-19-16(11)15(17)12-4-5-14-13(9-12)8-10(2)18-14/h4-7,9-10,15H,3,8H2,1-2H3
InChIKeyGAOLHIMLKUHQMZ-UHFFFAOYSA-N
XLogP4.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.83
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[chloro-(3-ethylthiophen-2-yl)methyl]-2-methyl-2,3-dihydro-1-benzofuran?
The IUPAC name of 5-[chloro-(3-ethylthiophen-2-yl)methyl]-2-methyl-2,3-dihydro-1-benzofuran (CID 79975169) is 5-[chloro-(3-ethylthiophen-2-yl)methyl]-2-methyl-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 5-[chloro-(3-ethylthiophen-2-yl)methyl]-2-methyl-2,3-dihydro-1-benzofuran?
The canonical SMILES for 5-[chloro-(3-ethylthiophen-2-yl)methyl]-2-methyl-2,3-dihydro-1-benzofuran is CCc1ccsc1C(Cl)c1ccc2c(c1)CC(C)O2.
What is the InChIKey of 5-[chloro-(3-ethylthiophen-2-yl)methyl]-2-methyl-2,3-dihydro-1-benzofuran?
The InChIKey is GAOLHIMLKUHQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClOS/c1-3-11-6-7-19-16(11)15(17)12-4-5-14-13(9-12)8-10(2)18-14/h4-7,9-10,15H,3,8H2,1-2H3.
What are the key properties of 5-[chloro-(3-ethylthiophen-2-yl)methyl]-2-methyl-2,3-dihydro-1-benzofuran?
5-[chloro-(3-ethylthiophen-2-yl)methyl]-2-methyl-2,3-dihydro-1-benzofuran has a molecular weight of 292.83 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[chloro-(3-ethylthiophen-2-yl)methyl]-2-methyl-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 79975169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).