1-prop-2-enylsulfinyladamantane

C13H20OS — CID 166254118

IUPAC1-prop-2-enylsulfinyladamantane
SMILESC=CCS(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H20OS/c1-2-3-15(14)13-7-10-4-11(8-13)6-12(5-10)9-13/h2,10-12H,1,3-9H2
InChIKeyXTDXYLRCSDPNNM-UHFFFAOYSA-N
MW224.37 g/mol
LogP2.89
Rot. Bonds3

About 1-prop-2-enylsulfinyladamantane

1-prop-2-enylsulfinyladamantane (PubChem CID 166254118) has the molecular formula C13H20OS and a molecular weight of 224.37 g/mol. Its IUPAC name is 1-prop-2-enylsulfinyladamantane.

Molecular Properties

Compound Name1-prop-2-enylsulfinyladamantane
PubChem CID166254118
Molecular FormulaC13H20OS
Molecular Weight224.37 g/mol
Exact Mass224.12
IUPAC Name1-prop-2-enylsulfinyladamantane
SMILESC=CCS(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H20OS/c1-2-3-15(14)13-7-10-4-11(8-13)6-12(5-10)9-13/h2,10-12H,1,3-9H2
InChIKeyXTDXYLRCSDPNNM-UHFFFAOYSA-N
XLogP2.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enylsulfinyladamantane?
The IUPAC name of 1-prop-2-enylsulfinyladamantane (CID 166254118) is 1-prop-2-enylsulfinyladamantane.
What is the SMILES notation for 1-prop-2-enylsulfinyladamantane?
The canonical SMILES for 1-prop-2-enylsulfinyladamantane is C=CCS(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-prop-2-enylsulfinyladamantane?
The InChIKey is XTDXYLRCSDPNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20OS/c1-2-3-15(14)13-7-10-4-11(8-13)6-12(5-10)9-13/h2,10-12H,1,3-9H2.
What are the key properties of 1-prop-2-enylsulfinyladamantane?
1-prop-2-enylsulfinyladamantane has a molecular weight of 224.37 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enylsulfinyladamantane is sourced from PubChem (CID 166254118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).