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

C24H36S — CID 87876128

IUPAC1,1-bis(1-adamantyl)but-3-ene-1-thiol
SMILESC=CCC(S)(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H36S/c1-2-3-24(25,22-10-16-4-17(11-22)6-18(5-16)12-22)23-13-19-7-20(14-23)9-21(8-19)15-23/h2,16-21,25H,1,3-15H2
InChIKeyNXXPYJZPFWPGLQ-UHFFFAOYSA-N
MW356.62 g/mol
LogP6.66
Rot. Bonds4

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

1,1-bis(1-adamantyl)but-3-ene-1-thiol (PubChem CID 87876128) has the molecular formula C24H36S and a molecular weight of 356.62 g/mol. Its IUPAC name is 1,1-bis(1-adamantyl)but-3-ene-1-thiol.

Molecular Properties

Compound Name1,1-bis(1-adamantyl)but-3-ene-1-thiol
PubChem CID87876128
Molecular FormulaC24H36S
Molecular Weight356.62 g/mol
Exact Mass356.25
IUPAC Name1,1-bis(1-adamantyl)but-3-ene-1-thiol
SMILESC=CCC(S)(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H36S/c1-2-3-24(25,22-10-16-4-17(11-22)6-18(5-16)12-22)23-13-19-7-20(14-23)9-21(8-19)15-23/h2,16-21,25H,1,3-15H2
InChIKeyNXXPYJZPFWPGLQ-UHFFFAOYSA-N
XLogP6.66
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.62
LogP ≤ 56.66
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 1,1-bis(1-adamantyl)but-3-ene-1-thiol?
The IUPAC name of 1,1-bis(1-adamantyl)but-3-ene-1-thiol (CID 87876128) is 1,1-bis(1-adamantyl)but-3-ene-1-thiol.
What is the SMILES notation for 1,1-bis(1-adamantyl)but-3-ene-1-thiol?
The canonical SMILES for 1,1-bis(1-adamantyl)but-3-ene-1-thiol is C=CCC(S)(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1,1-bis(1-adamantyl)but-3-ene-1-thiol?
The InChIKey is NXXPYJZPFWPGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36S/c1-2-3-24(25,22-10-16-4-17(11-22)6-18(5-16)12-22)23-13-19-7-20(14-23)9-21(8-19)15-23/h2,16-21,25H,1,3-15H2.
What are the key properties of 1,1-bis(1-adamantyl)but-3-ene-1-thiol?
1,1-bis(1-adamantyl)but-3-ene-1-thiol has a molecular weight of 356.62 g/mol, XLogP of 6.66, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(1-adamantyl)but-3-ene-1-thiol is sourced from PubChem (CID 87876128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).