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

C14H13ClOS — CID 61084642

IUPAC5-[chloro(thiophen-2-yl)methyl]-2-methyl-2,3-dihydro-1-benzofuran
SMILESCC1Cc2cc(C(Cl)c3cccs3)ccc2O1
InChIInChI=1S/C14H13ClOS/c1-9-7-11-8-10(4-5-12(11)16-9)14(15)13-3-2-6-17-13/h2-6,8-9,14H,7H2,1H3
InChIKeyCKKLTEAALQQVQY-UHFFFAOYSA-N
MW264.78 g/mol
LogP4.40
Rot. Bonds2

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

5-[chloro(thiophen-2-yl)methyl]-2-methyl-2,3-dihydro-1-benzofuran (PubChem CID 61084642) has the molecular formula C14H13ClOS and a molecular weight of 264.78 g/mol. Its IUPAC name is 5-[chloro(thiophen-2-yl)methyl]-2-methyl-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name5-[chloro(thiophen-2-yl)methyl]-2-methyl-2,3-dihydro-1-benzofuran
PubChem CID61084642
Molecular FormulaC14H13ClOS
Molecular Weight264.78 g/mol
Exact Mass264.04
IUPAC Name5-[chloro(thiophen-2-yl)methyl]-2-methyl-2,3-dihydro-1-benzofuran
SMILESCC1Cc2cc(C(Cl)c3cccs3)ccc2O1
InChIInChI=1S/C14H13ClOS/c1-9-7-11-8-10(4-5-12(11)16-9)14(15)13-3-2-6-17-13/h2-6,8-9,14H,7H2,1H3
InChIKeyCKKLTEAALQQVQY-UHFFFAOYSA-N
XLogP4.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.78
LogP ≤ 54.40
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(thiophen-2-yl)methyl]-2-methyl-2,3-dihydro-1-benzofuran?
The IUPAC name of 5-[chloro(thiophen-2-yl)methyl]-2-methyl-2,3-dihydro-1-benzofuran (CID 61084642) is 5-[chloro(thiophen-2-yl)methyl]-2-methyl-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 5-[chloro(thiophen-2-yl)methyl]-2-methyl-2,3-dihydro-1-benzofuran?
The canonical SMILES for 5-[chloro(thiophen-2-yl)methyl]-2-methyl-2,3-dihydro-1-benzofuran is CC1Cc2cc(C(Cl)c3cccs3)ccc2O1.
What is the InChIKey of 5-[chloro(thiophen-2-yl)methyl]-2-methyl-2,3-dihydro-1-benzofuran?
The InChIKey is CKKLTEAALQQVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClOS/c1-9-7-11-8-10(4-5-12(11)16-9)14(15)13-3-2-6-17-13/h2-6,8-9,14H,7H2,1H3.
What are the key properties of 5-[chloro(thiophen-2-yl)methyl]-2-methyl-2,3-dihydro-1-benzofuran?
5-[chloro(thiophen-2-yl)methyl]-2-methyl-2,3-dihydro-1-benzofuran has a molecular weight of 264.78 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[chloro(thiophen-2-yl)methyl]-2-methyl-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 61084642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).