1-(4-bromothiophen-2-yl)-4,5,5-trimethylhexan-2-ol

C13H21BrOS — CID 115790391

IUPAC1-(4-bromothiophen-2-yl)-4,5,5-trimethylhexan-2-ol
SMILESCC(CC(O)Cc1cc(Br)cs1)C(C)(C)C
InChIInChI=1S/C13H21BrOS/c1-9(13(2,3)4)5-11(15)7-12-6-10(14)8-16-12/h6,8-9,11,15H,5,7H2,1-4H3
InChIKeyHVKHUOZBTZKFSM-UHFFFAOYSA-N
MW305.28 g/mol
LogP4.49
Rot. Bonds4

About 1-(4-bromothiophen-2-yl)-4,5,5-trimethylhexan-2-ol

1-(4-bromothiophen-2-yl)-4,5,5-trimethylhexan-2-ol (PubChem CID 115790391) has the molecular formula C13H21BrOS and a molecular weight of 305.28 g/mol. Its IUPAC name is 1-(4-bromothiophen-2-yl)-4,5,5-trimethylhexan-2-ol.

Molecular Properties

Compound Name1-(4-bromothiophen-2-yl)-4,5,5-trimethylhexan-2-ol
PubChem CID115790391
Molecular FormulaC13H21BrOS
Molecular Weight305.28 g/mol
Exact Mass304.05
IUPAC Name1-(4-bromothiophen-2-yl)-4,5,5-trimethylhexan-2-ol
SMILESCC(CC(O)Cc1cc(Br)cs1)C(C)(C)C
InChIInChI=1S/C13H21BrOS/c1-9(13(2,3)4)5-11(15)7-12-6-10(14)8-16-12/h6,8-9,11,15H,5,7H2,1-4H3
InChIKeyHVKHUOZBTZKFSM-UHFFFAOYSA-N
XLogP4.49
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromothiophen-2-yl)-3-methoxypropan-2-ol
CID 62606170
1-(4-bromothiophen-2-yl)-3-ethylsulfanylpropan-2-ol
CID 65130914
N-[(4-bromothiophen-2-yl)methyl]-2,3,3-trimethylbutan-1-amine
CID 78966671
1-(4-bromothiophen-2-yl)undecan-2-ol
CID 115790163
4-(4-bromothiophen-2-yl)-N-tert-butyl-2,3-dimethylbutan-1-amine
CID 81015868
4-(4-bromothiophen-2-yl)-2,3-dimethylbutan-1-amine
CID 81009780
2-[(4-bromothiophen-2-yl)methyl]-4-methylpentan-1-ol
CID 66059169
1-(4-bromothiophen-2-yl)-3-propylsulfanylpropan-2-ol
CID 65129830
4-bromo-2-(3-bromo-2-methylpropyl)thiophene
CID 66050484
2-[(4-bromothiophen-2-yl)methyl]-3-methylbutan-1-amine
CID 62504678
2-[(4-bromothiophen-2-yl)methyl]-N,3,3-trimethylbutan-1-amine
CID 83139108
1-(4-bromothiophen-2-yl)-3-ethoxy-3-ethylpentan-2-ol
CID 116752512

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-2-yl)-4,5,5-trimethylhexan-2-ol?
The IUPAC name of 1-(4-bromothiophen-2-yl)-4,5,5-trimethylhexan-2-ol (CID 115790391) is 1-(4-bromothiophen-2-yl)-4,5,5-trimethylhexan-2-ol.
What is the SMILES notation for 1-(4-bromothiophen-2-yl)-4,5,5-trimethylhexan-2-ol?
The canonical SMILES for 1-(4-bromothiophen-2-yl)-4,5,5-trimethylhexan-2-ol is CC(CC(O)Cc1cc(Br)cs1)C(C)(C)C.
What is the InChIKey of 1-(4-bromothiophen-2-yl)-4,5,5-trimethylhexan-2-ol?
The InChIKey is HVKHUOZBTZKFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrOS/c1-9(13(2,3)4)5-11(15)7-12-6-10(14)8-16-12/h6,8-9,11,15H,5,7H2,1-4H3.
What are the key properties of 1-(4-bromothiophen-2-yl)-4,5,5-trimethylhexan-2-ol?
1-(4-bromothiophen-2-yl)-4,5,5-trimethylhexan-2-ol has a molecular weight of 305.28 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromothiophen-2-yl)-4,5,5-trimethylhexan-2-ol is sourced from PubChem (CID 115790391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).