3-[(3-chlorophenyl)methyl]-2-(methoxymethyl)thiophene

C13H13ClOS — CID 118628722

IUPAC3-[(3-chlorophenyl)methyl]-2-(methoxymethyl)thiophene
SMILESCOCc1sccc1Cc1cccc(Cl)c1
InChIInChI=1S/C13H13ClOS/c1-15-9-13-11(5-6-16-13)7-10-3-2-4-12(14)8-10/h2-6,8H,7,9H2,1H3
InChIKeyUMMSQMBNEOPBAS-UHFFFAOYSA-N
MW252.77 g/mol
LogP4.14
Rot. Bonds4

About 3-[(3-chlorophenyl)methyl]-2-(methoxymethyl)thiophene

3-[(3-chlorophenyl)methyl]-2-(methoxymethyl)thiophene (PubChem CID 118628722) has the molecular formula C13H13ClOS and a molecular weight of 252.77 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methyl]-2-(methoxymethyl)thiophene.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methyl]-2-(methoxymethyl)thiophene
PubChem CID118628722
Molecular FormulaC13H13ClOS
Molecular Weight252.77 g/mol
Exact Mass252.04
IUPAC Name3-[(3-chlorophenyl)methyl]-2-(methoxymethyl)thiophene
SMILESCOCc1sccc1Cc1cccc(Cl)c1
InChIInChI=1S/C13H13ClOS/c1-15-9-13-11(5-6-16-13)7-10-3-2-4-12(14)8-10/h2-6,8H,7,9H2,1H3
InChIKeyUMMSQMBNEOPBAS-UHFFFAOYSA-N
XLogP4.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.77
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methyl]-2-(methoxymethyl)thiophene?
The IUPAC name of 3-[(3-chlorophenyl)methyl]-2-(methoxymethyl)thiophene (CID 118628722) is 3-[(3-chlorophenyl)methyl]-2-(methoxymethyl)thiophene.
What is the SMILES notation for 3-[(3-chlorophenyl)methyl]-2-(methoxymethyl)thiophene?
The canonical SMILES for 3-[(3-chlorophenyl)methyl]-2-(methoxymethyl)thiophene is COCc1sccc1Cc1cccc(Cl)c1.
What is the InChIKey of 3-[(3-chlorophenyl)methyl]-2-(methoxymethyl)thiophene?
The InChIKey is UMMSQMBNEOPBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClOS/c1-15-9-13-11(5-6-16-13)7-10-3-2-4-12(14)8-10/h2-6,8H,7,9H2,1H3.
What are the key properties of 3-[(3-chlorophenyl)methyl]-2-(methoxymethyl)thiophene?
3-[(3-chlorophenyl)methyl]-2-(methoxymethyl)thiophene has a molecular weight of 252.77 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methyl]-2-(methoxymethyl)thiophene is sourced from PubChem (CID 118628722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).