2-[bromo-(4-butylcyclohexyl)methyl]-5-ethylthiophene

C17H27BrS — CID 63439010

IUPAC2-[bromo-(4-butylcyclohexyl)methyl]-5-ethylthiophene
SMILESCCCCC1CCC(C(Br)c2ccc(CC)s2)CC1
InChIInChI=1S/C17H27BrS/c1-3-5-6-13-7-9-14(10-8-13)17(18)16-12-11-15(4-2)19-16/h11-14,17H,3-10H2,1-2H3
InChIKeyUDDNKOHNAQOINX-UHFFFAOYSA-N
MW343.37 g/mol
LogP6.74
Rot. Bonds6

About 2-[bromo-(4-butylcyclohexyl)methyl]-5-ethylthiophene

2-[bromo-(4-butylcyclohexyl)methyl]-5-ethylthiophene (PubChem CID 63439010) has the molecular formula C17H27BrS and a molecular weight of 343.37 g/mol. Its IUPAC name is 2-[bromo-(4-butylcyclohexyl)methyl]-5-ethylthiophene.

Molecular Properties

Compound Name2-[bromo-(4-butylcyclohexyl)methyl]-5-ethylthiophene
PubChem CID63439010
Molecular FormulaC17H27BrS
Molecular Weight343.37 g/mol
Exact Mass342.10
IUPAC Name2-[bromo-(4-butylcyclohexyl)methyl]-5-ethylthiophene
SMILESCCCCC1CCC(C(Br)c2ccc(CC)s2)CC1
InChIInChI=1S/C17H27BrS/c1-3-5-6-13-7-9-14(10-8-13)17(18)16-12-11-15(4-2)19-16/h11-14,17H,3-10H2,1-2H3
InChIKeyUDDNKOHNAQOINX-UHFFFAOYSA-N
XLogP6.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.37
LogP ≤ 56.74
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
2-[bromo-(4-butylcyclohexyl)methyl]thiophene
CID 63441929
1-(5-bromothiophen-2-yl)-1-(4-butylcyclohexyl)-N-methylmethanamine
CID 55196072
N-[(5-bromothiophen-2-yl)-(4-butylcyclohexyl)methyl]ethanamine
CID 63501873
1-(4-butylcyclohexyl)-2-(5-chlorothiophen-2-yl)ethanamine
CID 115841569
2-(5-ethylthiophen-2-yl)-N-methyl-1-(4-propylcyclohexyl)ethanamine
CID 65425118
(4-butylcyclohexyl)-(5-methylfuran-2-yl)methanamine
CID 63503968
3-bromo-5-[(4-butylcyclohexyl)-chloromethyl]-2-methylthiophene
CID 102835490
1-(4-butylcyclohexyl)-1-(4,5-dibromothiophen-2-yl)-N-methylmethanamine
CID 80532961
2-[chloro(cyclobutyl)methyl]-5-ethylthiophene
CID 61082733
2-cyclohexyl-1-(5-ethylthiophen-2-yl)ethanamine
CID 43103045
2-cycloheptyl-1-(5-ethylthiophen-2-yl)ethanamine
CID 114457478

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(4-butylcyclohexyl)methyl]-5-ethylthiophene?
The IUPAC name of 2-[bromo-(4-butylcyclohexyl)methyl]-5-ethylthiophene (CID 63439010) is 2-[bromo-(4-butylcyclohexyl)methyl]-5-ethylthiophene.
What is the SMILES notation for 2-[bromo-(4-butylcyclohexyl)methyl]-5-ethylthiophene?
The canonical SMILES for 2-[bromo-(4-butylcyclohexyl)methyl]-5-ethylthiophene is CCCCC1CCC(C(Br)c2ccc(CC)s2)CC1.
What is the InChIKey of 2-[bromo-(4-butylcyclohexyl)methyl]-5-ethylthiophene?
The InChIKey is UDDNKOHNAQOINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrS/c1-3-5-6-13-7-9-14(10-8-13)17(18)16-12-11-15(4-2)19-16/h11-14,17H,3-10H2,1-2H3.
What are the key properties of 2-[bromo-(4-butylcyclohexyl)methyl]-5-ethylthiophene?
2-[bromo-(4-butylcyclohexyl)methyl]-5-ethylthiophene has a molecular weight of 343.37 g/mol, XLogP of 6.74, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(4-butylcyclohexyl)methyl]-5-ethylthiophene is sourced from PubChem (CID 63439010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).