2-[chloro-(5-ethylthiophen-2-yl)methyl]-3-methylfuran

C12H13ClOS — CID 61082558

IUPAC2-[chloro-(5-ethylthiophen-2-yl)methyl]-3-methylfuran
SMILESCCc1ccc(C(Cl)c2occc2C)s1
InChIInChI=1S/C12H13ClOS/c1-3-9-4-5-10(15-9)11(13)12-8(2)6-7-14-12/h4-7,11H,3H2,1-2H3
InChIKeyOGYUYGGWQJBPGY-UHFFFAOYSA-N
MW240.75 g/mol
LogP4.54
Rot. Bonds3

About 2-[chloro-(5-ethylthiophen-2-yl)methyl]-3-methylfuran

2-[chloro-(5-ethylthiophen-2-yl)methyl]-3-methylfuran (PubChem CID 61082558) has the molecular formula C12H13ClOS and a molecular weight of 240.75 g/mol. Its IUPAC name is 2-[chloro-(5-ethylthiophen-2-yl)methyl]-3-methylfuran.

Molecular Properties

Compound Name2-[chloro-(5-ethylthiophen-2-yl)methyl]-3-methylfuran
PubChem CID61082558
Molecular FormulaC12H13ClOS
Molecular Weight240.75 g/mol
Exact Mass240.04
IUPAC Name2-[chloro-(5-ethylthiophen-2-yl)methyl]-3-methylfuran
SMILESCCc1ccc(C(Cl)c2occc2C)s1
InChIInChI=1S/C12H13ClOS/c1-3-9-4-5-10(15-9)11(13)12-8(2)6-7-14-12/h4-7,11H,3H2,1-2H3
InChIKeyOGYUYGGWQJBPGY-UHFFFAOYSA-N
XLogP4.54
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.75
LogP ≤ 54.54
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 2-[chloro-(5-ethylthiophen-2-yl)methyl]-3-methylfuran?
The IUPAC name of 2-[chloro-(5-ethylthiophen-2-yl)methyl]-3-methylfuran (CID 61082558) is 2-[chloro-(5-ethylthiophen-2-yl)methyl]-3-methylfuran.
What is the SMILES notation for 2-[chloro-(5-ethylthiophen-2-yl)methyl]-3-methylfuran?
The canonical SMILES for 2-[chloro-(5-ethylthiophen-2-yl)methyl]-3-methylfuran is CCc1ccc(C(Cl)c2occc2C)s1.
What is the InChIKey of 2-[chloro-(5-ethylthiophen-2-yl)methyl]-3-methylfuran?
The InChIKey is OGYUYGGWQJBPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClOS/c1-3-9-4-5-10(15-9)11(13)12-8(2)6-7-14-12/h4-7,11H,3H2,1-2H3.
What are the key properties of 2-[chloro-(5-ethylthiophen-2-yl)methyl]-3-methylfuran?
2-[chloro-(5-ethylthiophen-2-yl)methyl]-3-methylfuran has a molecular weight of 240.75 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-(5-ethylthiophen-2-yl)methyl]-3-methylfuran is sourced from PubChem (CID 61082558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).