3-bromo-5-[(4-butylcyclohexyl)-chloromethyl]-2-methylthiophene

C16H24BrClS — CID 102835490

IUPAC3-bromo-5-[(4-butylcyclohexyl)-chloromethyl]-2-methylthiophene
SMILESCCCCC1CCC(C(Cl)c2cc(Br)c(C)s2)CC1
InChIInChI=1S/C16H24BrClS/c1-3-4-5-12-6-8-13(9-7-12)16(18)15-10-14(17)11(2)19-15/h10,12-13,16H,3-9H2,1-2H3
InChIKeyZRGLGUCLJRRGGN-UHFFFAOYSA-N
MW363.79 g/mol
LogP7.10
Rot. Bonds5

About 3-bromo-5-[(4-butylcyclohexyl)-chloromethyl]-2-methylthiophene

3-bromo-5-[(4-butylcyclohexyl)-chloromethyl]-2-methylthiophene (PubChem CID 102835490) has the molecular formula C16H24BrClS and a molecular weight of 363.79 g/mol. Its IUPAC name is 3-bromo-5-[(4-butylcyclohexyl)-chloromethyl]-2-methylthiophene.

Molecular Properties

Compound Name3-bromo-5-[(4-butylcyclohexyl)-chloromethyl]-2-methylthiophene
PubChem CID102835490
Molecular FormulaC16H24BrClS
Molecular Weight363.79 g/mol
Exact Mass362.05
IUPAC Name3-bromo-5-[(4-butylcyclohexyl)-chloromethyl]-2-methylthiophene
SMILESCCCCC1CCC(C(Cl)c2cc(Br)c(C)s2)CC1
InChIInChI=1S/C16H24BrClS/c1-3-4-5-12-6-8-13(9-7-12)16(18)15-10-14(17)11(2)19-15/h10,12-13,16H,3-9H2,1-2H3
InChIKeyZRGLGUCLJRRGGN-UHFFFAOYSA-N
XLogP7.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.79
LogP ≤ 57.10
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

2-[(4-butylcyclohexyl)-chloromethyl]-5-ethylthiophene
CID 63430681
1-(4-butylcyclohexyl)-1-(4,5-dibromothiophen-2-yl)-N-methylmethanamine
CID 80532961
(4-bromo-5-methylthiophen-2-yl)-(4-ethylcyclohexyl)methanol
CID 102829789
4-bromo-2-[(4-butylcyclohexyl)-chloromethyl]-1-methoxybenzene
CID 63427364
[(4-butylcyclohexyl)-chloromethyl]benzene
CID 63429103
1-(5-bromo-4-methylthiophen-2-yl)-1-(4-butylcyclohexyl)-N-methylmethanamine
CID 79991749
1-(3-bromo-5-methylthiophen-2-yl)-1-(4-butylcyclohexyl)-N-methylmethanamine
CID 65279032
3-bromo-2-chloro-5-[chloro-(4-methylcyclohexyl)methyl]thiophene
CID 102836229
1-(4-bromo-5-methylthiophen-2-yl)-2-cyclopropyl-N-ethylethanamine
CID 102827664
1-(4-bromo-5-methylthiophen-2-yl)pentan-1-ol
CID 102829531
3-[(4-butylcyclohexyl)-chloromethyl]-1-benzothiophene
CID 63432704
1-(4-bromo-5-methylthiophen-2-yl)-3-cyclopentylpropan-1-amine
CID 102827024

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(4-butylcyclohexyl)-chloromethyl]-2-methylthiophene?
The IUPAC name of 3-bromo-5-[(4-butylcyclohexyl)-chloromethyl]-2-methylthiophene (CID 102835490) is 3-bromo-5-[(4-butylcyclohexyl)-chloromethyl]-2-methylthiophene.
What is the SMILES notation for 3-bromo-5-[(4-butylcyclohexyl)-chloromethyl]-2-methylthiophene?
The canonical SMILES for 3-bromo-5-[(4-butylcyclohexyl)-chloromethyl]-2-methylthiophene is CCCCC1CCC(C(Cl)c2cc(Br)c(C)s2)CC1.
What is the InChIKey of 3-bromo-5-[(4-butylcyclohexyl)-chloromethyl]-2-methylthiophene?
The InChIKey is ZRGLGUCLJRRGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrClS/c1-3-4-5-12-6-8-13(9-7-12)16(18)15-10-14(17)11(2)19-15/h10,12-13,16H,3-9H2,1-2H3.
What are the key properties of 3-bromo-5-[(4-butylcyclohexyl)-chloromethyl]-2-methylthiophene?
3-bromo-5-[(4-butylcyclohexyl)-chloromethyl]-2-methylthiophene has a molecular weight of 363.79 g/mol, XLogP of 7.10, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(4-butylcyclohexyl)-chloromethyl]-2-methylthiophene is sourced from PubChem (CID 102835490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).