4-(1-adamantyl)-2-thiophen-2-ylbut-3-yn-2-ol

C18H22OS — CID 3567152

IUPAC4-(1-adamantyl)-2-thiophen-2-ylbut-3-yn-2-ol
SMILESCC(O)(C#CC12CC3CC(CC(C3)C1)C2)c1cccs1
InChIInChI=1S/C18H22OS/c1-17(19,16-3-2-6-20-16)4-5-18-10-13-7-14(11-18)9-15(8-13)12-18/h2-3,6,13-15,19H,7-12H2,1H3
InChIKeySAYNBEKCBGXMLK-UHFFFAOYSA-N
MW286.44 g/mol
LogP4.18
Rot. Bonds1

About 4-(1-adamantyl)-2-thiophen-2-ylbut-3-yn-2-ol

4-(1-adamantyl)-2-thiophen-2-ylbut-3-yn-2-ol (PubChem CID 3567152) has the molecular formula C18H22OS and a molecular weight of 286.44 g/mol. Its IUPAC name is 4-(1-adamantyl)-2-thiophen-2-ylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-(1-adamantyl)-2-thiophen-2-ylbut-3-yn-2-ol
PubChem CID3567152
Molecular FormulaC18H22OS
Molecular Weight286.44 g/mol
Exact Mass286.14
IUPAC Name4-(1-adamantyl)-2-thiophen-2-ylbut-3-yn-2-ol
SMILESCC(O)(C#CC12CC3CC(CC(C3)C1)C2)c1cccs1
InChIInChI=1S/C18H22OS/c1-17(19,16-3-2-6-20-16)4-5-18-10-13-7-14(11-18)9-15(8-13)12-18/h2-3,6,13-15,19H,7-12H2,1H3
InChIKeySAYNBEKCBGXMLK-UHFFFAOYSA-N
XLogP4.18
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantyl)-2-thiophen-2-ylbut-3-yn-2-ol?
The IUPAC name of 4-(1-adamantyl)-2-thiophen-2-ylbut-3-yn-2-ol (CID 3567152) is 4-(1-adamantyl)-2-thiophen-2-ylbut-3-yn-2-ol.
What is the SMILES notation for 4-(1-adamantyl)-2-thiophen-2-ylbut-3-yn-2-ol?
The canonical SMILES for 4-(1-adamantyl)-2-thiophen-2-ylbut-3-yn-2-ol is CC(O)(C#CC12CC3CC(CC(C3)C1)C2)c1cccs1.
What is the InChIKey of 4-(1-adamantyl)-2-thiophen-2-ylbut-3-yn-2-ol?
The InChIKey is SAYNBEKCBGXMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22OS/c1-17(19,16-3-2-6-20-16)4-5-18-10-13-7-14(11-18)9-15(8-13)12-18/h2-3,6,13-15,19H,7-12H2,1H3.
What are the key properties of 4-(1-adamantyl)-2-thiophen-2-ylbut-3-yn-2-ol?
4-(1-adamantyl)-2-thiophen-2-ylbut-3-yn-2-ol has a molecular weight of 286.44 g/mol, XLogP of 4.18, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantyl)-2-thiophen-2-ylbut-3-yn-2-ol is sourced from PubChem (CID 3567152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).