1-prop-2-enylsulfonyladamantane

C13H20O2S — CID 12794402

IUPAC1-prop-2-enylsulfonyladamantane
SMILESC=CCS(=O)(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H20O2S/c1-2-3-16(14,15)13-7-10-4-11(8-13)6-12(5-10)9-13/h2,10-12H,1,3-9H2
InChIKeyIRRSWJBZHJCWCX-UHFFFAOYSA-N
MW240.37 g/mol
LogP2.56
Rot. Bonds3

About 1-prop-2-enylsulfonyladamantane

1-prop-2-enylsulfonyladamantane (PubChem CID 12794402) has the molecular formula C13H20O2S and a molecular weight of 240.37 g/mol. Its IUPAC name is 1-prop-2-enylsulfonyladamantane.

Molecular Properties

Compound Name1-prop-2-enylsulfonyladamantane
PubChem CID12794402
Molecular FormulaC13H20O2S
Molecular Weight240.37 g/mol
Exact Mass240.12
IUPAC Name1-prop-2-enylsulfonyladamantane
SMILESC=CCS(=O)(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H20O2S/c1-2-3-16(14,15)13-7-10-4-11(8-13)6-12(5-10)9-13/h2,10-12H,1,3-9H2
InChIKeyIRRSWJBZHJCWCX-UHFFFAOYSA-N
XLogP2.56
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Ethylsulfonyladamantane
CID 12168453
2-Ethenylsulfonyladamantane
CID 23539964
1-Adamantyl-ethenyl-dihydroxy-oxo-lambda6-sulfane
CID 58840382
2-(1-Adamantylsulfonyl)ethanesulfonate
CID 156663629
2-(1-Adamantylsulfanyl)ethanesulfonate
CID 156663649
1-(2-Methylpropylsulfonyl)adamantane
CID 158866726
1-Prop-2-enylsulfanyladamantane
CID 10703602
2-(1-Adamantylsulfanyl)ethanesulfonyl chloride
CID 84090945
(E)-3-(1-adamantylsulfonyl)prop-2-enenitrile
CID 84092643
1-Butylsulfonyladamantane
CID 160728370
1-Prop-2-enylsulfinyladamantane
CID 166254118

Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enylsulfonyladamantane?
The IUPAC name of 1-prop-2-enylsulfonyladamantane (CID 12794402) is 1-prop-2-enylsulfonyladamantane.
What is the SMILES notation for 1-prop-2-enylsulfonyladamantane?
The canonical SMILES for 1-prop-2-enylsulfonyladamantane is C=CCS(=O)(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-prop-2-enylsulfonyladamantane?
The InChIKey is IRRSWJBZHJCWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2S/c1-2-3-16(14,15)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-enylsulfonyladamantane?
1-prop-2-enylsulfonyladamantane has a molecular weight of 240.37 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enylsulfonyladamantane is sourced from PubChem (CID 12794402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).