2-[[4-(chloromethyl)phenoxy]methyl]-2,3-dihydro-1-benzothiophene

C16H15ClOS — CID 79222684

IUPAC2-[[4-(chloromethyl)phenoxy]methyl]-2,3-dihydro-1-benzothiophene
SMILESClCc1ccc(OCC2Cc3ccccc3S2)cc1
InChIInChI=1S/C16H15ClOS/c17-10-12-5-7-14(8-6-12)18-11-15-9-13-3-1-2-4-16(13)19-15/h1-8,15H,9-11H2
InChIKeyDHSXENCTVBQAMK-UHFFFAOYSA-N
MW290.82 g/mol
LogP4.52
Rot. Bonds4

About 2-[[4-(chloromethyl)phenoxy]methyl]-2,3-dihydro-1-benzothiophene

2-[[4-(chloromethyl)phenoxy]methyl]-2,3-dihydro-1-benzothiophene (PubChem CID 79222684) has the molecular formula C16H15ClOS and a molecular weight of 290.82 g/mol. Its IUPAC name is 2-[[4-(chloromethyl)phenoxy]methyl]-2,3-dihydro-1-benzothiophene.

Molecular Properties

Compound Name2-[[4-(chloromethyl)phenoxy]methyl]-2,3-dihydro-1-benzothiophene
PubChem CID79222684
Molecular FormulaC16H15ClOS
Molecular Weight290.82 g/mol
Exact Mass290.05
IUPAC Name2-[[4-(chloromethyl)phenoxy]methyl]-2,3-dihydro-1-benzothiophene
SMILESClCc1ccc(OCC2Cc3ccccc3S2)cc1
InChIInChI=1S/C16H15ClOS/c17-10-12-5-7-14(8-6-12)18-11-15-9-13-3-1-2-4-16(13)19-15/h1-8,15H,9-11H2
InChIKeyDHSXENCTVBQAMK-UHFFFAOYSA-N
XLogP4.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.82
LogP ≤ 54.52
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-[[4-(chloromethyl)phenoxy]methyl]-2,3-dihydro-1-benzothiophene?
The IUPAC name of 2-[[4-(chloromethyl)phenoxy]methyl]-2,3-dihydro-1-benzothiophene (CID 79222684) is 2-[[4-(chloromethyl)phenoxy]methyl]-2,3-dihydro-1-benzothiophene.
What is the SMILES notation for 2-[[4-(chloromethyl)phenoxy]methyl]-2,3-dihydro-1-benzothiophene?
The canonical SMILES for 2-[[4-(chloromethyl)phenoxy]methyl]-2,3-dihydro-1-benzothiophene is ClCc1ccc(OCC2Cc3ccccc3S2)cc1.
What is the InChIKey of 2-[[4-(chloromethyl)phenoxy]methyl]-2,3-dihydro-1-benzothiophene?
The InChIKey is DHSXENCTVBQAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClOS/c17-10-12-5-7-14(8-6-12)18-11-15-9-13-3-1-2-4-16(13)19-15/h1-8,15H,9-11H2.
What are the key properties of 2-[[4-(chloromethyl)phenoxy]methyl]-2,3-dihydro-1-benzothiophene?
2-[[4-(chloromethyl)phenoxy]methyl]-2,3-dihydro-1-benzothiophene has a molecular weight of 290.82 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(chloromethyl)phenoxy]methyl]-2,3-dihydro-1-benzothiophene is sourced from PubChem (CID 79222684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).