3-[(4-chlorophenoxy)methyl]-5-methyl-1-benzothiophene

C16H13ClOS — CID 117185073

IUPAC3-[(4-chlorophenoxy)methyl]-5-methyl-1-benzothiophene
SMILESCc1ccc2scc(COc3ccc(Cl)cc3)c2c1
InChIInChI=1S/C16H13ClOS/c1-11-2-7-16-15(8-11)12(10-19-16)9-18-14-5-3-13(17)4-6-14/h2-8,10H,9H2,1H3
InChIKeyNZFUMQBUJIKCKK-UHFFFAOYSA-N
MW288.80 g/mol
LogP5.44
Rot. Bonds3

About 3-[(4-chlorophenoxy)methyl]-5-methyl-1-benzothiophene

3-[(4-chlorophenoxy)methyl]-5-methyl-1-benzothiophene (PubChem CID 117185073) has the molecular formula C16H13ClOS and a molecular weight of 288.80 g/mol. Its IUPAC name is 3-[(4-chlorophenoxy)methyl]-5-methyl-1-benzothiophene.

Molecular Properties

Compound Name3-[(4-chlorophenoxy)methyl]-5-methyl-1-benzothiophene
PubChem CID117185073
Molecular FormulaC16H13ClOS
Molecular Weight288.80 g/mol
Exact Mass288.04
IUPAC Name3-[(4-chlorophenoxy)methyl]-5-methyl-1-benzothiophene
SMILESCc1ccc2scc(COc3ccc(Cl)cc3)c2c1
InChIInChI=1S/C16H13ClOS/c1-11-2-7-16-15(8-11)12(10-19-16)9-18-14-5-3-13(17)4-6-14/h2-8,10H,9H2,1H3
InChIKeyNZFUMQBUJIKCKK-UHFFFAOYSA-N
XLogP5.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.80
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-chlorophenoxy)methyl]-1-benzothiophen-5-ol
CID 117174755
1-(5-chloro-1-benzothiophen-3-yl)-2-(4-methylphenoxy)ethanone
CID 134113801
3-[(4-chlorophenoxy)methyl]-7-fluoro-1-benzothiophene
CID 117181558
N-[(5-methyl-1-benzothiophen-3-yl)methyl]cyclobutanamine
CID 117185049
3-(ethylsulfanylmethyl)-5-methyl-1-benzothiophene
CID 117185080
3-[(2-bromo-4-methylphenoxy)methyl]-1-benzothiophene
CID 63742992
4-(1-benzothiophen-3-ylmethoxy)-2-chloroaniline
CID 55230322
(5-chloro-1-benzothiophen-3-yl)methanol
CID 2776136
3-[(6-chloro-1-benzothiophen-3-yl)methoxy]pyridine
CID 117178145
1-[4-(1-benzothiophen-3-ylmethoxy)phenyl]propan-1-ol
CID 63738620
5-chloro-3-(2,2-dimethylpropyl)-1-benzothiophene
CID 21014712
5-chloro-3-(2-methylpropyl)-1-benzothiophene
CID 20826796

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenoxy)methyl]-5-methyl-1-benzothiophene?
The IUPAC name of 3-[(4-chlorophenoxy)methyl]-5-methyl-1-benzothiophene (CID 117185073) is 3-[(4-chlorophenoxy)methyl]-5-methyl-1-benzothiophene.
What is the SMILES notation for 3-[(4-chlorophenoxy)methyl]-5-methyl-1-benzothiophene?
The canonical SMILES for 3-[(4-chlorophenoxy)methyl]-5-methyl-1-benzothiophene is Cc1ccc2scc(COc3ccc(Cl)cc3)c2c1.
What is the InChIKey of 3-[(4-chlorophenoxy)methyl]-5-methyl-1-benzothiophene?
The InChIKey is NZFUMQBUJIKCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClOS/c1-11-2-7-16-15(8-11)12(10-19-16)9-18-14-5-3-13(17)4-6-14/h2-8,10H,9H2,1H3.
What are the key properties of 3-[(4-chlorophenoxy)methyl]-5-methyl-1-benzothiophene?
3-[(4-chlorophenoxy)methyl]-5-methyl-1-benzothiophene has a molecular weight of 288.80 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenoxy)methyl]-5-methyl-1-benzothiophene is sourced from PubChem (CID 117185073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).