18-(1-adamantyl)octadec-1-ene-1-thiol

C28H50S — CID 169246314

IUPAC18-(1-adamantyl)octadec-1-ene-1-thiol
SMILESSC=CCCCCCCCCCCCCCCCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H50S/c29-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-28-22-25-19-26(23-28)21-27(20-25)24-28/h16,18,25-27,29H,1-15,17,19-24H2
InChIKeyPMLJZTNYDJDVLN-UHFFFAOYSA-N
MW418.78 g/mol
LogP9.89
Rot. Bonds17

About 18-(1-adamantyl)octadec-1-ene-1-thiol

18-(1-adamantyl)octadec-1-ene-1-thiol (PubChem CID 169246314) has the molecular formula C28H50S and a molecular weight of 418.78 g/mol. Its IUPAC name is 18-(1-adamantyl)octadec-1-ene-1-thiol.

Molecular Properties

Compound Name18-(1-adamantyl)octadec-1-ene-1-thiol
PubChem CID169246314
Molecular FormulaC28H50S
Molecular Weight418.78 g/mol
Exact Mass418.36
IUPAC Name18-(1-adamantyl)octadec-1-ene-1-thiol
SMILESSC=CCCCCCCCCCCCCCCCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H50S/c29-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-28-22-25-19-26(23-28)21-27(20-25)24-28/h16,18,25-27,29H,1-15,17,19-24H2
InChIKeyPMLJZTNYDJDVLN-UHFFFAOYSA-N
XLogP9.89
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.78
LogP ≤ 59.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,3-Bis(prop-2-enyl)adamantane
CID 12794378
1-Hex-5-enyladamantane
CID 14002508
1-(3-Ethenylpent-4-enyl)adamantane
CID 20261014
1,1-Bis(1-adamantyl)but-3-ene-1-thiol
CID 87876128
(E)-2-[6-[(E)-2-sulfanylethenyl]-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl]ethenethiol
CID 89190372
1,3,5,7-Tetrakis(prop-2-enyl)adamantane
CID 154595702
1,3,5-Tris(prop-2-enyl)adamantane
CID 154595706
Dec-1-ene;1-ethenyladamantane
CID 173373199
1-Octadec-17-enyladamantane
CID 174144211
3-(1-Adamantyl)but-3-ene-1-thiol
CID 10513260
2-(1-Adamantyl)-3-methylbut-3-ene-1-thiol
CID 10537815
3-(1-Adamantylmethyl)but-3-ene-1-thiol
CID 10657485

Frequently Asked Questions

What is the IUPAC name of 18-(1-adamantyl)octadec-1-ene-1-thiol?
The IUPAC name of 18-(1-adamantyl)octadec-1-ene-1-thiol (CID 169246314) is 18-(1-adamantyl)octadec-1-ene-1-thiol.
What is the SMILES notation for 18-(1-adamantyl)octadec-1-ene-1-thiol?
The canonical SMILES for 18-(1-adamantyl)octadec-1-ene-1-thiol is SC=CCCCCCCCCCCCCCCCCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 18-(1-adamantyl)octadec-1-ene-1-thiol?
The InChIKey is PMLJZTNYDJDVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50S/c29-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-28-22-25-19-26(23-28)21-27(20-25)24-28/h16,18,25-27,29H,1-15,17,19-24H2.
What are the key properties of 18-(1-adamantyl)octadec-1-ene-1-thiol?
18-(1-adamantyl)octadec-1-ene-1-thiol has a molecular weight of 418.78 g/mol, XLogP of 9.89, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(1-adamantyl)octadec-1-ene-1-thiol is sourced from PubChem (CID 169246314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).