2-[(4-butan-2-ylphenyl)-chloromethyl]-3-methoxythiophene

C16H19ClOS — CID 81123179

IUPAC2-[(4-butan-2-ylphenyl)-chloromethyl]-3-methoxythiophene
SMILESCCC(C)c1ccc(C(Cl)c2sccc2OC)cc1
InChIInChI=1S/C16H19ClOS/c1-4-11(2)12-5-7-13(8-6-12)15(17)16-14(18-3)9-10-19-16/h5-11,15H,4H2,1-3H3
InChIKeySTYMRHJQZMBEMO-UHFFFAOYSA-N
MW294.85 g/mol
LogP5.60
Rot. Bonds5

About 2-[(4-butan-2-ylphenyl)-chloromethyl]-3-methoxythiophene

2-[(4-butan-2-ylphenyl)-chloromethyl]-3-methoxythiophene (PubChem CID 81123179) has the molecular formula C16H19ClOS and a molecular weight of 294.85 g/mol. Its IUPAC name is 2-[(4-butan-2-ylphenyl)-chloromethyl]-3-methoxythiophene.

Molecular Properties

Compound Name2-[(4-butan-2-ylphenyl)-chloromethyl]-3-methoxythiophene
PubChem CID81123179
Molecular FormulaC16H19ClOS
Molecular Weight294.85 g/mol
Exact Mass294.08
IUPAC Name2-[(4-butan-2-ylphenyl)-chloromethyl]-3-methoxythiophene
SMILESCCC(C)c1ccc(C(Cl)c2sccc2OC)cc1
InChIInChI=1S/C16H19ClOS/c1-4-11(2)12-5-7-13(8-6-12)15(17)16-14(18-3)9-10-19-16/h5-11,15H,4H2,1-3H3
InChIKeySTYMRHJQZMBEMO-UHFFFAOYSA-N
XLogP5.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.85
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[(4-butan-2-ylphenyl)-chloromethyl]-3-methylthiophene
CID 63429995
2-[chloro-[4-(2-methoxyethyl)phenyl]methyl]-3-methoxythiophene
CID 81123904
2-[chloro-(3,4-difluorophenyl)methyl]-3-methoxythiophene
CID 81124018
2-[chloro-(4-fluoro-3,5-dimethylphenyl)methyl]-3-methoxythiophene
CID 81124104
1-(3-methoxythiophen-2-yl)propylhydrazine
CID 105281967
2-ethyl-1-(3-methoxythiophen-2-yl)butan-1-amine
CID 105013840
3-[(4-butan-2-ylphenyl)-chloromethyl]thiophene
CID 63430034
4-butan-2-yl-1,2-dimethoxybenzene
CID 54391207
N-[(4-chloro-3-methoxyphenyl)-(3-methoxythiophen-2-yl)methyl]ethanamine
CID 105007145
(3-methoxythiophen-2-yl)-(4-methylphenyl)methanamine
CID 81127360
1-(3-methoxythiophen-2-yl)-N,3-dimethylpentan-1-amine
CID 115846200
1-butan-2-yl-4-(1-chloro-2-methylbutyl)benzene
CID 63430333

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butan-2-ylphenyl)-chloromethyl]-3-methoxythiophene?
The IUPAC name of 2-[(4-butan-2-ylphenyl)-chloromethyl]-3-methoxythiophene (CID 81123179) is 2-[(4-butan-2-ylphenyl)-chloromethyl]-3-methoxythiophene.
What is the SMILES notation for 2-[(4-butan-2-ylphenyl)-chloromethyl]-3-methoxythiophene?
The canonical SMILES for 2-[(4-butan-2-ylphenyl)-chloromethyl]-3-methoxythiophene is CCC(C)c1ccc(C(Cl)c2sccc2OC)cc1.
What is the InChIKey of 2-[(4-butan-2-ylphenyl)-chloromethyl]-3-methoxythiophene?
The InChIKey is STYMRHJQZMBEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClOS/c1-4-11(2)12-5-7-13(8-6-12)15(17)16-14(18-3)9-10-19-16/h5-11,15H,4H2,1-3H3.
What are the key properties of 2-[(4-butan-2-ylphenyl)-chloromethyl]-3-methoxythiophene?
2-[(4-butan-2-ylphenyl)-chloromethyl]-3-methoxythiophene has a molecular weight of 294.85 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butan-2-ylphenyl)-chloromethyl]-3-methoxythiophene is sourced from PubChem (CID 81123179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).