3-(1-adamantyl)but-3-ene-1-thiol

C14H22S — CID 10513260

IUPAC3-(1-adamantyl)but-3-ene-1-thiol
SMILESC=C(CCS)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H22S/c1-10(2-3-15)14-7-11-4-12(8-14)6-13(5-11)9-14/h11-13,15H,1-9H2
InChIKeyYNNCWTFVZJZOFR-UHFFFAOYSA-N
MW222.40 g/mol
LogP4.08
Rot. Bonds3

About 3-(1-adamantyl)but-3-ene-1-thiol

3-(1-adamantyl)but-3-ene-1-thiol (PubChem CID 10513260) has the molecular formula C14H22S and a molecular weight of 222.40 g/mol. Its IUPAC name is 3-(1-adamantyl)but-3-ene-1-thiol.

Molecular Properties

Compound Name3-(1-adamantyl)but-3-ene-1-thiol
PubChem CID10513260
Molecular FormulaC14H22S
Molecular Weight222.40 g/mol
Exact Mass222.14
IUPAC Name3-(1-adamantyl)but-3-ene-1-thiol
SMILESC=C(CCS)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H22S/c1-10(2-3-15)14-7-11-4-12(8-14)6-13(5-11)9-14/h11-13,15H,1-9H2
InChIKeyYNNCWTFVZJZOFR-UHFFFAOYSA-N
XLogP4.08
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.40
LogP ≤ 54.08
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 3-(1-adamantyl)but-3-ene-1-thiol?
The IUPAC name of 3-(1-adamantyl)but-3-ene-1-thiol (CID 10513260) is 3-(1-adamantyl)but-3-ene-1-thiol.
What is the SMILES notation for 3-(1-adamantyl)but-3-ene-1-thiol?
The canonical SMILES for 3-(1-adamantyl)but-3-ene-1-thiol is C=C(CCS)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(1-adamantyl)but-3-ene-1-thiol?
The InChIKey is YNNCWTFVZJZOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22S/c1-10(2-3-15)14-7-11-4-12(8-14)6-13(5-11)9-14/h11-13,15H,1-9H2.
What are the key properties of 3-(1-adamantyl)but-3-ene-1-thiol?
3-(1-adamantyl)but-3-ene-1-thiol has a molecular weight of 222.40 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)but-3-ene-1-thiol is sourced from PubChem (CID 10513260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).