2-[bromo-(4-butylcyclohexyl)methyl]thiophene

C15H23BrS — CID 63441929

IUPAC2-[bromo-(4-butylcyclohexyl)methyl]thiophene
SMILESCCCCC1CCC(C(Br)c2cccs2)CC1
InChIInChI=1S/C15H23BrS/c1-2-3-5-12-7-9-13(10-8-12)15(16)14-6-4-11-17-14/h4,6,11-13,15H,2-3,5,7-10H2,1H3
InChIKeyDMAFVCMXAUNDMG-UHFFFAOYSA-N
MW315.32 g/mol
LogP6.18
Rot. Bonds5

About 2-[bromo-(4-butylcyclohexyl)methyl]thiophene

2-[bromo-(4-butylcyclohexyl)methyl]thiophene (PubChem CID 63441929) has the molecular formula C15H23BrS and a molecular weight of 315.32 g/mol. Its IUPAC name is 2-[bromo-(4-butylcyclohexyl)methyl]thiophene.

Molecular Properties

Compound Name2-[bromo-(4-butylcyclohexyl)methyl]thiophene
PubChem CID63441929
Molecular FormulaC15H23BrS
Molecular Weight315.32 g/mol
Exact Mass314.07
IUPAC Name2-[bromo-(4-butylcyclohexyl)methyl]thiophene
SMILESCCCCC1CCC(C(Br)c2cccs2)CC1
InChIInChI=1S/C15H23BrS/c1-2-3-5-12-7-9-13(10-8-12)15(16)14-6-4-11-17-14/h4,6,11-13,15H,2-3,5,7-10H2,1H3
InChIKeyDMAFVCMXAUNDMG-UHFFFAOYSA-N
XLogP6.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.32
LogP ≤ 56.18
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-[bromo-(4-butylcyclohexyl)methyl]-5-ethylthiophene
CID 63439010
[(4-butylcyclohexyl)-chloromethyl]benzene
CID 63429103
2-bromothiophene;pentylcycloheptane
CID 175320420
1-(5-bromothiophen-2-yl)-1-(4-butylcyclohexyl)-N-methylmethanamine
CID 55196072
N-(2-methyl-1-thiophen-2-ylpropyl)-4-propylcyclohexan-1-amine
CID 43225917
N-[(4-ethylcyclohexyl)-thiophen-2-ylmethyl]propan-1-amine
CID 64776035
1-(5-bromo-4-methylthiophen-2-yl)-1-(4-butylcyclohexyl)-N-methylmethanamine
CID 79991749
N-[(5-bromothiophen-2-yl)-(4-butylcyclohexyl)methyl]ethanamine
CID 63501873
2-[(4-butylcyclohexyl)-chloromethyl]-5-ethylthiophene
CID 63430681
[2-(4-butylcyclohexyl)-2-chloroethyl]benzene
CID 63544761
[(4-ethylcyclohexyl)-thiophen-2-ylmethyl]hydrazine
CID 105193634
N-[cyclopropyl(thiophen-2-yl)methyl]propan-1-amine
CID 43495964

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(4-butylcyclohexyl)methyl]thiophene?
The IUPAC name of 2-[bromo-(4-butylcyclohexyl)methyl]thiophene (CID 63441929) is 2-[bromo-(4-butylcyclohexyl)methyl]thiophene.
What is the SMILES notation for 2-[bromo-(4-butylcyclohexyl)methyl]thiophene?
The canonical SMILES for 2-[bromo-(4-butylcyclohexyl)methyl]thiophene is CCCCC1CCC(C(Br)c2cccs2)CC1.
What is the InChIKey of 2-[bromo-(4-butylcyclohexyl)methyl]thiophene?
The InChIKey is DMAFVCMXAUNDMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrS/c1-2-3-5-12-7-9-13(10-8-12)15(16)14-6-4-11-17-14/h4,6,11-13,15H,2-3,5,7-10H2,1H3.
What are the key properties of 2-[bromo-(4-butylcyclohexyl)methyl]thiophene?
2-[bromo-(4-butylcyclohexyl)methyl]thiophene has a molecular weight of 315.32 g/mol, XLogP of 6.18, 5 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]thiophene is sourced from PubChem (CID 63441929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).