2-(2-cyclohexylethyl)-2-(3,5-dibromothiophen-2-yl)pentane-1,3-diol

C17H26Br2O2S — CID 155776649

IUPAC2-(2-cyclohexylethyl)-2-(3,5-dibromothiophen-2-yl)pentane-1,3-diol
SMILESCCC(O)C(CO)(CCC1CCCCC1)c1sc(Br)cc1Br
InChIInChI=1S/C17H26Br2O2S/c1-2-14(21)17(11-20,16-13(18)10-15(19)22-16)9-8-12-6-4-3-5-7-12/h10,12,14,20-21H,2-9,11H2,1H3
InChIKeyNNFPNIMHQNFERL-UHFFFAOYSA-N
MW454.27 g/mol
LogP5.63
Rot. Bonds7

About 2-(2-cyclohexylethyl)-2-(3,5-dibromothiophen-2-yl)pentane-1,3-diol

2-(2-cyclohexylethyl)-2-(3,5-dibromothiophen-2-yl)pentane-1,3-diol (PubChem CID 155776649) has the molecular formula C17H26Br2O2S and a molecular weight of 454.27 g/mol. Its IUPAC name is 2-(2-cyclohexylethyl)-2-(3,5-dibromothiophen-2-yl)pentane-1,3-diol.

Molecular Properties

Compound Name2-(2-cyclohexylethyl)-2-(3,5-dibromothiophen-2-yl)pentane-1,3-diol
PubChem CID155776649
Molecular FormulaC17H26Br2O2S
Molecular Weight454.27 g/mol
Exact Mass452.00
IUPAC Name2-(2-cyclohexylethyl)-2-(3,5-dibromothiophen-2-yl)pentane-1,3-diol
SMILESCCC(O)C(CO)(CCC1CCCCC1)c1sc(Br)cc1Br
InChIInChI=1S/C17H26Br2O2S/c1-2-14(21)17(11-20,16-13(18)10-15(19)22-16)9-8-12-6-4-3-5-7-12/h10,12,14,20-21H,2-9,11H2,1H3
InChIKeyNNFPNIMHQNFERL-UHFFFAOYSA-N
XLogP5.63
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.27
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(2-cyclohexylethyl)-2-(3,5-dibromothiophen-2-yl)pentane-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-Bromo-5-fluorothiophen-2-yl)-2-(2-cyclohexylethyl)pentane-1,3-diol
CID 155776647
2-(5-Bromothiophen-2-yl)-1-(4,4-difluorocyclohexyl)ethanol
CID 105087275
2-(5-Bromothiophen-2-yl)-1-[3-(trifluoromethyl)cyclohexyl]ethanol
CID 105087278
2-(5-Bromothiophen-2-yl)-1-[4-(trifluoromethyl)cyclohexyl]ethanol
CID 105087344
2-(4-Bromothiophen-2-yl)-1-[4-(trifluoromethyl)cyclohexyl]ethanol
CID 105090630
2-(5-Bromothiophen-2-yl)-1-(3,3-difluorocyclohexyl)ethanol
CID 114215734
(3-Bromo-5-methylthiophen-2-yl)-cyclohexylmethanol
CID 65278640
[1-(5-Bromothiophen-2-yl)-2-cyclohexylcyclopropyl]methanol
CID 67484936
(5-Bromo-2-ethylthiophen-3-yl)(cyclohexyl)methanol
CID 68509731
(3-Bromothiophen-2-yl)-[1-(hydroxymethyl)cyclohexyl]methanol
CID 130360691
(3-Bromothiophen-2-yl)-(1-ethylcyclohexyl)methanol
CID 149600385
2-(3,5-Dibromothiophen-2-yl)cyclohexan-1-ol
CID 13177184

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclohexylethyl)-2-(3,5-dibromothiophen-2-yl)pentane-1,3-diol?
The IUPAC name of 2-(2-cyclohexylethyl)-2-(3,5-dibromothiophen-2-yl)pentane-1,3-diol (CID 155776649) is 2-(2-cyclohexylethyl)-2-(3,5-dibromothiophen-2-yl)pentane-1,3-diol.
What is the SMILES notation for 2-(2-cyclohexylethyl)-2-(3,5-dibromothiophen-2-yl)pentane-1,3-diol?
The canonical SMILES for 2-(2-cyclohexylethyl)-2-(3,5-dibromothiophen-2-yl)pentane-1,3-diol is CCC(O)C(CO)(CCC1CCCCC1)c1sc(Br)cc1Br.
What is the InChIKey of 2-(2-cyclohexylethyl)-2-(3,5-dibromothiophen-2-yl)pentane-1,3-diol?
The InChIKey is NNFPNIMHQNFERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26Br2O2S/c1-2-14(21)17(11-20,16-13(18)10-15(19)22-16)9-8-12-6-4-3-5-7-12/h10,12,14,20-21H,2-9,11H2,1H3.
What are the key properties of 2-(2-cyclohexylethyl)-2-(3,5-dibromothiophen-2-yl)pentane-1,3-diol?
2-(2-cyclohexylethyl)-2-(3,5-dibromothiophen-2-yl)pentane-1,3-diol has a molecular weight of 454.27 g/mol, XLogP of 5.63, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclohexylethyl)-2-(3,5-dibromothiophen-2-yl)pentane-1,3-diol is sourced from PubChem (CID 155776649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).