2-(1-adamantyl)-3-methylbut-3-ene-1-thiol

C15H24S — CID 10537815

IUPAC2-(1-adamantyl)-3-methylbut-3-ene-1-thiol
SMILESC=C(C)C(CS)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H24S/c1-10(2)14(9-16)15-6-11-3-12(7-15)5-13(4-11)8-15/h11-14,16H,1,3-9H2,2H3
InChIKeyPXYZKVMVMFQNGX-UHFFFAOYSA-N
MW236.42 g/mol
LogP4.32
Rot. Bonds3

About 2-(1-adamantyl)-3-methylbut-3-ene-1-thiol

2-(1-adamantyl)-3-methylbut-3-ene-1-thiol (PubChem CID 10537815) has the molecular formula C15H24S and a molecular weight of 236.42 g/mol. Its IUPAC name is 2-(1-adamantyl)-3-methylbut-3-ene-1-thiol.

Molecular Properties

Compound Name2-(1-adamantyl)-3-methylbut-3-ene-1-thiol
PubChem CID10537815
Molecular FormulaC15H24S
Molecular Weight236.42 g/mol
Exact Mass236.16
IUPAC Name2-(1-adamantyl)-3-methylbut-3-ene-1-thiol
SMILESC=C(C)C(CS)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H24S/c1-10(2)14(9-16)15-6-11-3-12(7-15)5-13(4-11)8-15/h11-14,16H,1,3-9H2,2H3
InChIKeyPXYZKVMVMFQNGX-UHFFFAOYSA-N
XLogP4.32
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.42
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-3-methylbut-3-ene-1-thiol?
The IUPAC name of 2-(1-adamantyl)-3-methylbut-3-ene-1-thiol (CID 10537815) is 2-(1-adamantyl)-3-methylbut-3-ene-1-thiol.
What is the SMILES notation for 2-(1-adamantyl)-3-methylbut-3-ene-1-thiol?
The canonical SMILES for 2-(1-adamantyl)-3-methylbut-3-ene-1-thiol is C=C(C)C(CS)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)-3-methylbut-3-ene-1-thiol?
The InChIKey is PXYZKVMVMFQNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24S/c1-10(2)14(9-16)15-6-11-3-12(7-15)5-13(4-11)8-15/h11-14,16H,1,3-9H2,2H3.
What are the key properties of 2-(1-adamantyl)-3-methylbut-3-ene-1-thiol?
2-(1-adamantyl)-3-methylbut-3-ene-1-thiol has a molecular weight of 236.42 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-3-methylbut-3-ene-1-thiol is sourced from PubChem (CID 10537815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).