3-[chloro-(3,5-dimethylthiophen-2-yl)methyl]furan

C11H11ClOS — CID 81158093

IUPAC3-[chloro-(3,5-dimethylthiophen-2-yl)methyl]furan
SMILESCc1cc(C)c(C(Cl)c2ccoc2)s1
InChIInChI=1S/C11H11ClOS/c1-7-5-8(2)14-11(7)10(12)9-3-4-13-6-9/h3-6,10H,1-2H3
InChIKeyYTRIWTAWVAISMA-UHFFFAOYSA-N
MW226.73 g/mol
LogP4.29
Rot. Bonds2

About 3-[chloro-(3,5-dimethylthiophen-2-yl)methyl]furan

3-[chloro-(3,5-dimethylthiophen-2-yl)methyl]furan (PubChem CID 81158093) has the molecular formula C11H11ClOS and a molecular weight of 226.73 g/mol. Its IUPAC name is 3-[chloro-(3,5-dimethylthiophen-2-yl)methyl]furan.

Molecular Properties

Compound Name3-[chloro-(3,5-dimethylthiophen-2-yl)methyl]furan
PubChem CID81158093
Molecular FormulaC11H11ClOS
Molecular Weight226.73 g/mol
Exact Mass226.02
IUPAC Name3-[chloro-(3,5-dimethylthiophen-2-yl)methyl]furan
SMILESCc1cc(C)c(C(Cl)c2ccoc2)s1
InChIInChI=1S/C11H11ClOS/c1-7-5-8(2)14-11(7)10(12)9-3-4-13-6-9/h3-6,10H,1-2H3
InChIKeyYTRIWTAWVAISMA-UHFFFAOYSA-N
XLogP4.29
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.73
LogP ≤ 54.29
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 3-[chloro-(3,5-dimethylthiophen-2-yl)methyl]furan?
The IUPAC name of 3-[chloro-(3,5-dimethylthiophen-2-yl)methyl]furan (CID 81158093) is 3-[chloro-(3,5-dimethylthiophen-2-yl)methyl]furan.
What is the SMILES notation for 3-[chloro-(3,5-dimethylthiophen-2-yl)methyl]furan?
The canonical SMILES for 3-[chloro-(3,5-dimethylthiophen-2-yl)methyl]furan is Cc1cc(C)c(C(Cl)c2ccoc2)s1.
What is the InChIKey of 3-[chloro-(3,5-dimethylthiophen-2-yl)methyl]furan?
The InChIKey is YTRIWTAWVAISMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClOS/c1-7-5-8(2)14-11(7)10(12)9-3-4-13-6-9/h3-6,10H,1-2H3.
What are the key properties of 3-[chloro-(3,5-dimethylthiophen-2-yl)methyl]furan?
3-[chloro-(3,5-dimethylthiophen-2-yl)methyl]furan has a molecular weight of 226.73 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro-(3,5-dimethylthiophen-2-yl)methyl]furan is sourced from PubChem (CID 81158093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).