1-(propylsulfanylmethyl)adamantane

C14H24S — CID 70851634

IUPAC1-(propylsulfanylmethyl)adamantane
SMILESCCCSCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H24S/c1-2-3-15-10-14-7-11-4-12(8-14)6-13(5-11)9-14/h11-13H,2-10H2,1H3
InChIKeyQWRAPONCZZWSPM-UHFFFAOYSA-N
MW224.41 g/mol
LogP4.35
Rot. Bonds4

About 1-(propylsulfanylmethyl)adamantane

1-(propylsulfanylmethyl)adamantane (PubChem CID 70851634) has the molecular formula C14H24S and a molecular weight of 224.41 g/mol. Its IUPAC name is 1-(propylsulfanylmethyl)adamantane.

Molecular Properties

Compound Name1-(propylsulfanylmethyl)adamantane
PubChem CID70851634
Molecular FormulaC14H24S
Molecular Weight224.41 g/mol
Exact Mass224.16
IUPAC Name1-(propylsulfanylmethyl)adamantane
SMILESCCCSCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H24S/c1-2-3-15-10-14-7-11-4-12(8-14)6-13(5-11)9-14/h11-13H,2-10H2,1H3
InChIKeyQWRAPONCZZWSPM-UHFFFAOYSA-N
XLogP4.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.41
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(propylsulfanylmethyl)adamantane?
The IUPAC name of 1-(propylsulfanylmethyl)adamantane (CID 70851634) is 1-(propylsulfanylmethyl)adamantane.
What is the SMILES notation for 1-(propylsulfanylmethyl)adamantane?
The canonical SMILES for 1-(propylsulfanylmethyl)adamantane is CCCSCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(propylsulfanylmethyl)adamantane?
The InChIKey is QWRAPONCZZWSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24S/c1-2-3-15-10-14-7-11-4-12(8-14)6-13(5-11)9-14/h11-13H,2-10H2,1H3.
What are the key properties of 1-(propylsulfanylmethyl)adamantane?
1-(propylsulfanylmethyl)adamantane has a molecular weight of 224.41 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(propylsulfanylmethyl)adamantane is sourced from PubChem (CID 70851634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).