2-[(4-bromothiophen-2-yl)methyl]-4-methylpentan-1-ol

C11H17BrOS — CID 66059169

IUPAC2-[(4-bromothiophen-2-yl)methyl]-4-methylpentan-1-ol
SMILESCC(C)CC(CO)Cc1cc(Br)cs1
InChIInChI=1S/C11H17BrOS/c1-8(2)3-9(6-13)4-11-5-10(12)7-14-11/h5,7-9,13H,3-4,6H2,1-2H3
InChIKeyLGYGEDBBHBILCS-UHFFFAOYSA-N
MW277.23 g/mol
LogP3.71
Rot. Bonds5

About 2-[(4-bromothiophen-2-yl)methyl]-4-methylpentan-1-ol

2-[(4-bromothiophen-2-yl)methyl]-4-methylpentan-1-ol (PubChem CID 66059169) has the molecular formula C11H17BrOS and a molecular weight of 277.23 g/mol. Its IUPAC name is 2-[(4-bromothiophen-2-yl)methyl]-4-methylpentan-1-ol.

Molecular Properties

Compound Name2-[(4-bromothiophen-2-yl)methyl]-4-methylpentan-1-ol
PubChem CID66059169
Molecular FormulaC11H17BrOS
Molecular Weight277.23 g/mol
Exact Mass276.02
IUPAC Name2-[(4-bromothiophen-2-yl)methyl]-4-methylpentan-1-ol
SMILESCC(C)CC(CO)Cc1cc(Br)cs1
InChIInChI=1S/C11H17BrOS/c1-8(2)3-9(6-13)4-11-5-10(12)7-14-11/h5,7-9,13H,3-4,6H2,1-2H3
InChIKeyLGYGEDBBHBILCS-UHFFFAOYSA-N
XLogP3.71
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.23
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromothiophen-2-yl)methyl]-4-methylpentan-1-ol?
The IUPAC name of 2-[(4-bromothiophen-2-yl)methyl]-4-methylpentan-1-ol (CID 66059169) is 2-[(4-bromothiophen-2-yl)methyl]-4-methylpentan-1-ol.
What is the SMILES notation for 2-[(4-bromothiophen-2-yl)methyl]-4-methylpentan-1-ol?
The canonical SMILES for 2-[(4-bromothiophen-2-yl)methyl]-4-methylpentan-1-ol is CC(C)CC(CO)Cc1cc(Br)cs1.
What is the InChIKey of 2-[(4-bromothiophen-2-yl)methyl]-4-methylpentan-1-ol?
The InChIKey is LGYGEDBBHBILCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrOS/c1-8(2)3-9(6-13)4-11-5-10(12)7-14-11/h5,7-9,13H,3-4,6H2,1-2H3.
What are the key properties of 2-[(4-bromothiophen-2-yl)methyl]-4-methylpentan-1-ol?
2-[(4-bromothiophen-2-yl)methyl]-4-methylpentan-1-ol has a molecular weight of 277.23 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromothiophen-2-yl)methyl]-4-methylpentan-1-ol is sourced from PubChem (CID 66059169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).