1-(5-bromothiophen-2-yl)-2-(3,5-dimethyl-1-adamantyl)ethanol

C18H25BrOS — CID 79988970

IUPAC1-(5-bromothiophen-2-yl)-2-(3,5-dimethyl-1-adamantyl)ethanol
SMILESCC12CC3CC(C)(C1)CC(CC(O)c1ccc(Br)s1)(C3)C2
InChIInChI=1S/C18H25BrOS/c1-16-5-12-6-17(2,9-16)11-18(7-12,10-16)8-13(20)14-3-4-15(19)21-14/h3-4,12-13,20H,5-11H2,1-2H3
InChIKeyXCLITCQJQGIWDT-UHFFFAOYSA-N
MW369.37 g/mol
LogP5.93
Rot. Bonds3

About 1-(5-bromothiophen-2-yl)-2-(3,5-dimethyl-1-adamantyl)ethanol

1-(5-bromothiophen-2-yl)-2-(3,5-dimethyl-1-adamantyl)ethanol (PubChem CID 79988970) has the molecular formula C18H25BrOS and a molecular weight of 369.37 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-2-(3,5-dimethyl-1-adamantyl)ethanol.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-2-(3,5-dimethyl-1-adamantyl)ethanol
PubChem CID79988970
Molecular FormulaC18H25BrOS
Molecular Weight369.37 g/mol
Exact Mass368.08
IUPAC Name1-(5-bromothiophen-2-yl)-2-(3,5-dimethyl-1-adamantyl)ethanol
SMILESCC12CC3CC(C)(C1)CC(CC(O)c1ccc(Br)s1)(C3)C2
InChIInChI=1S/C18H25BrOS/c1-16-5-12-6-17(2,9-16)11-18(7-12,10-16)8-13(20)14-3-4-15(19)21-14/h3-4,12-13,20H,5-11H2,1-2H3
InChIKeyXCLITCQJQGIWDT-UHFFFAOYSA-N
XLogP5.93
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.37
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)-2-(3,5-dimethyl-1-adamantyl)ethanol?
The IUPAC name of 1-(5-bromothiophen-2-yl)-2-(3,5-dimethyl-1-adamantyl)ethanol (CID 79988970) is 1-(5-bromothiophen-2-yl)-2-(3,5-dimethyl-1-adamantyl)ethanol.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-2-(3,5-dimethyl-1-adamantyl)ethanol?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-2-(3,5-dimethyl-1-adamantyl)ethanol is CC12CC3CC(C)(C1)CC(CC(O)c1ccc(Br)s1)(C3)C2.
What is the InChIKey of 1-(5-bromothiophen-2-yl)-2-(3,5-dimethyl-1-adamantyl)ethanol?
The InChIKey is XCLITCQJQGIWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrOS/c1-16-5-12-6-17(2,9-16)11-18(7-12,10-16)8-13(20)14-3-4-15(19)21-14/h3-4,12-13,20H,5-11H2,1-2H3.
What are the key properties of 1-(5-bromothiophen-2-yl)-2-(3,5-dimethyl-1-adamantyl)ethanol?
1-(5-bromothiophen-2-yl)-2-(3,5-dimethyl-1-adamantyl)ethanol has a molecular weight of 369.37 g/mol, XLogP of 5.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)-2-(3,5-dimethyl-1-adamantyl)ethanol is sourced from PubChem (CID 79988970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).