1-[2-(4-bromothiophen-2-yl)-1-hydroxyethyl]-4-methylcyclohexan-1-ol

C13H19BrO2S — CID 103452373

IUPAC1-[2-(4-bromothiophen-2-yl)-1-hydroxyethyl]-4-methylcyclohexan-1-ol
SMILESCC1CCC(O)(C(O)Cc2cc(Br)cs2)CC1
InChIInChI=1S/C13H19BrO2S/c1-9-2-4-13(16,5-3-9)12(15)7-11-6-10(14)8-17-11/h6,8-9,12,15-16H,2-5,7H2,1H3
InChIKeyZMMSZENYTUNVPR-UHFFFAOYSA-N
MW319.26 g/mol
LogP3.36
Rot. Bonds3

About 1-[2-(4-bromothiophen-2-yl)-1-hydroxyethyl]-4-methylcyclohexan-1-ol

1-[2-(4-bromothiophen-2-yl)-1-hydroxyethyl]-4-methylcyclohexan-1-ol (PubChem CID 103452373) has the molecular formula C13H19BrO2S and a molecular weight of 319.26 g/mol. Its IUPAC name is 1-[2-(4-bromothiophen-2-yl)-1-hydroxyethyl]-4-methylcyclohexan-1-ol.

Molecular Properties

Compound Name1-[2-(4-bromothiophen-2-yl)-1-hydroxyethyl]-4-methylcyclohexan-1-ol
PubChem CID103452373
Molecular FormulaC13H19BrO2S
Molecular Weight319.26 g/mol
Exact Mass318.03
IUPAC Name1-[2-(4-bromothiophen-2-yl)-1-hydroxyethyl]-4-methylcyclohexan-1-ol
SMILESCC1CCC(O)(C(O)Cc2cc(Br)cs2)CC1
InChIInChI=1S/C13H19BrO2S/c1-9-2-4-13(16,5-3-9)12(15)7-11-6-10(14)8-17-11/h6,8-9,12,15-16H,2-5,7H2,1H3
InChIKeyZMMSZENYTUNVPR-UHFFFAOYSA-N
XLogP3.36
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.26
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-bromothiophen-2-yl)methyl]-4-methylcyclohexan-1-ol
CID 65147574
2-(4-bromothiophen-2-yl)-1-(4-methylcyclohexyl)ethanol
CID 62608065
1-[2-(5-bromo-2-fluorophenyl)-1-hydroxyethyl]-4-methylcyclohexan-1-ol
CID 103452352
2-(4-bromothiophen-2-yl)-1-(2-methylcyclopentyl)ethanol
CID 107192192
1-[2-(3,5-dimethylphenyl)-1-hydroxyethyl]-4-methylcyclohexan-1-ol
CID 103452363
2-(4-bromothiophen-2-yl)-1-(1-methoxycyclobutyl)ethanol
CID 116710510
2-(4-bromothiophen-2-yl)-1-(1-methoxycyclopentyl)ethanol
CID 104610489
2-(4-bromothiophen-2-yl)-1-[1-(dimethylamino)cyclohexyl]ethanol
CID 79066491
1-[(4-bromothiophen-2-yl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 65395743
2-(4-bromothiophen-2-yl)-1-(1-ethoxycyclopentyl)ethanol
CID 116753085
1-[2-(2-bromo-3-fluorophenyl)-1-hydroxyethyl]-4-methylcyclohexan-1-ol
CID 103452391
2-(4-bromothiophen-2-yl)-1-(4-ethylcyclohexyl)ethanol
CID 65393514

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromothiophen-2-yl)-1-hydroxyethyl]-4-methylcyclohexan-1-ol?
The IUPAC name of 1-[2-(4-bromothiophen-2-yl)-1-hydroxyethyl]-4-methylcyclohexan-1-ol (CID 103452373) is 1-[2-(4-bromothiophen-2-yl)-1-hydroxyethyl]-4-methylcyclohexan-1-ol.
What is the SMILES notation for 1-[2-(4-bromothiophen-2-yl)-1-hydroxyethyl]-4-methylcyclohexan-1-ol?
The canonical SMILES for 1-[2-(4-bromothiophen-2-yl)-1-hydroxyethyl]-4-methylcyclohexan-1-ol is CC1CCC(O)(C(O)Cc2cc(Br)cs2)CC1.
What is the InChIKey of 1-[2-(4-bromothiophen-2-yl)-1-hydroxyethyl]-4-methylcyclohexan-1-ol?
The InChIKey is ZMMSZENYTUNVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrO2S/c1-9-2-4-13(16,5-3-9)12(15)7-11-6-10(14)8-17-11/h6,8-9,12,15-16H,2-5,7H2,1H3.
What are the key properties of 1-[2-(4-bromothiophen-2-yl)-1-hydroxyethyl]-4-methylcyclohexan-1-ol?
1-[2-(4-bromothiophen-2-yl)-1-hydroxyethyl]-4-methylcyclohexan-1-ol has a molecular weight of 319.26 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromothiophen-2-yl)-1-hydroxyethyl]-4-methylcyclohexan-1-ol is sourced from PubChem (CID 103452373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).