2-[(4-butan-2-ylphenyl)-chloromethyl]-5-methylthiophene

C16H19ClS — CID 63429994

IUPAC2-[(4-butan-2-ylphenyl)-chloromethyl]-5-methylthiophene
SMILESCCC(C)c1ccc(C(Cl)c2ccc(C)s2)cc1
InChIInChI=1S/C16H19ClS/c1-4-11(2)13-6-8-14(9-7-13)16(17)15-10-5-12(3)18-15/h5-11,16H,4H2,1-3H3
InChIKeyBATUYBBVUFIFND-UHFFFAOYSA-N
MW278.85 g/mol
LogP5.90
Rot. Bonds4

About 2-[(4-butan-2-ylphenyl)-chloromethyl]-5-methylthiophene

2-[(4-butan-2-ylphenyl)-chloromethyl]-5-methylthiophene (PubChem CID 63429994) has the molecular formula C16H19ClS and a molecular weight of 278.85 g/mol. Its IUPAC name is 2-[(4-butan-2-ylphenyl)-chloromethyl]-5-methylthiophene.

Molecular Properties

Compound Name2-[(4-butan-2-ylphenyl)-chloromethyl]-5-methylthiophene
PubChem CID63429994
Molecular FormulaC16H19ClS
Molecular Weight278.85 g/mol
Exact Mass278.09
IUPAC Name2-[(4-butan-2-ylphenyl)-chloromethyl]-5-methylthiophene
SMILESCCC(C)c1ccc(C(Cl)c2ccc(C)s2)cc1
InChIInChI=1S/C16H19ClS/c1-4-11(2)13-6-8-14(9-7-13)16(17)15-10-5-12(3)18-15/h5-11,16H,4H2,1-3H3
InChIKeyBATUYBBVUFIFND-UHFFFAOYSA-N
XLogP5.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.85
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-butan-2-ylphenyl)-N-methyl-1-(5-methylthiophen-2-yl)methanamine
CID 43483023
2-[(4-butan-2-ylphenyl)-chloromethyl]-3-methylthiophene
CID 63429995
2-(1-chloro-2-ethylbutyl)-5-methylthiophene
CID 63430748
2-[chloro-(3,5-difluorophenyl)methyl]-5-methylthiophene
CID 61082711
3-[chloro-(5-methylthiophen-2-yl)methyl]furan
CID 61082359
3-[(4-butan-2-ylphenyl)-chloromethyl]thiophene
CID 63430034
2-[chloro-(3-fluorophenyl)methyl]-5-methylthiophene
CID 61082525
2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-5-methylthiophene
CID 55199246
(2S)-2-(5-methylthiophen-2-yl)propan-1-ol
CID 23660060
1-butan-2-yl-4-(1-chloro-2-methylbutyl)benzene
CID 63430333
(4-butan-2-ylphenyl)-(4,5-dimethylthiophen-2-yl)methanol
CID 65238991
2,5-di(butan-2-yl)thiophene
CID 89217006

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butan-2-ylphenyl)-chloromethyl]-5-methylthiophene?
The IUPAC name of 2-[(4-butan-2-ylphenyl)-chloromethyl]-5-methylthiophene (CID 63429994) is 2-[(4-butan-2-ylphenyl)-chloromethyl]-5-methylthiophene.
What is the SMILES notation for 2-[(4-butan-2-ylphenyl)-chloromethyl]-5-methylthiophene?
The canonical SMILES for 2-[(4-butan-2-ylphenyl)-chloromethyl]-5-methylthiophene is CCC(C)c1ccc(C(Cl)c2ccc(C)s2)cc1.
What is the InChIKey of 2-[(4-butan-2-ylphenyl)-chloromethyl]-5-methylthiophene?
The InChIKey is BATUYBBVUFIFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClS/c1-4-11(2)13-6-8-14(9-7-13)16(17)15-10-5-12(3)18-15/h5-11,16H,4H2,1-3H3.
What are the key properties of 2-[(4-butan-2-ylphenyl)-chloromethyl]-5-methylthiophene?
2-[(4-butan-2-ylphenyl)-chloromethyl]-5-methylthiophene has a molecular weight of 278.85 g/mol, XLogP of 5.90, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butan-2-ylphenyl)-chloromethyl]-5-methylthiophene is sourced from PubChem (CID 63429994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).