1-(5-bromo-4-chlorothiophen-2-yl)-3,4,4-trimethylpentan-1-ol

C12H18BrClOS — CID 80532259

IUPAC1-(5-bromo-4-chlorothiophen-2-yl)-3,4,4-trimethylpentan-1-ol
SMILESCC(CC(O)c1cc(Cl)c(Br)s1)C(C)(C)C
InChIInChI=1S/C12H18BrClOS/c1-7(12(2,3)4)5-9(15)10-6-8(14)11(13)16-10/h6-7,9,15H,5H2,1-4H3
InChIKeyBQPRLWOFSAKGJP-UHFFFAOYSA-N
MW325.70 g/mol
LogP5.27
Rot. Bonds3

About 1-(5-bromo-4-chlorothiophen-2-yl)-3,4,4-trimethylpentan-1-ol

1-(5-bromo-4-chlorothiophen-2-yl)-3,4,4-trimethylpentan-1-ol (PubChem CID 80532259) has the molecular formula C12H18BrClOS and a molecular weight of 325.70 g/mol. Its IUPAC name is 1-(5-bromo-4-chlorothiophen-2-yl)-3,4,4-trimethylpentan-1-ol.

Molecular Properties

Compound Name1-(5-bromo-4-chlorothiophen-2-yl)-3,4,4-trimethylpentan-1-ol
PubChem CID80532259
Molecular FormulaC12H18BrClOS
Molecular Weight325.70 g/mol
Exact Mass324.00
IUPAC Name1-(5-bromo-4-chlorothiophen-2-yl)-3,4,4-trimethylpentan-1-ol
SMILESCC(CC(O)c1cc(Cl)c(Br)s1)C(C)(C)C
InChIInChI=1S/C12H18BrClOS/c1-7(12(2,3)4)5-9(15)10-6-8(14)11(13)16-10/h6-7,9,15H,5H2,1-4H3
InChIKeyBQPRLWOFSAKGJP-UHFFFAOYSA-N
XLogP5.27
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.70
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-chlorothiophen-2-yl)-3,4,4-trimethylpentan-1-ol?
The IUPAC name of 1-(5-bromo-4-chlorothiophen-2-yl)-3,4,4-trimethylpentan-1-ol (CID 80532259) is 1-(5-bromo-4-chlorothiophen-2-yl)-3,4,4-trimethylpentan-1-ol.
What is the SMILES notation for 1-(5-bromo-4-chlorothiophen-2-yl)-3,4,4-trimethylpentan-1-ol?
The canonical SMILES for 1-(5-bromo-4-chlorothiophen-2-yl)-3,4,4-trimethylpentan-1-ol is CC(CC(O)c1cc(Cl)c(Br)s1)C(C)(C)C.
What is the InChIKey of 1-(5-bromo-4-chlorothiophen-2-yl)-3,4,4-trimethylpentan-1-ol?
The InChIKey is BQPRLWOFSAKGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrClOS/c1-7(12(2,3)4)5-9(15)10-6-8(14)11(13)16-10/h6-7,9,15H,5H2,1-4H3.
What are the key properties of 1-(5-bromo-4-chlorothiophen-2-yl)-3,4,4-trimethylpentan-1-ol?
1-(5-bromo-4-chlorothiophen-2-yl)-3,4,4-trimethylpentan-1-ol has a molecular weight of 325.70 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-chlorothiophen-2-yl)-3,4,4-trimethylpentan-1-ol is sourced from PubChem (CID 80532259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).