1-butylsulfonyladamantane

C14H24O2S — CID 160728370

IUPAC1-butylsulfonyladamantane
SMILESCCCCS(=O)(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H24O2S/c1-2-3-4-17(15,16)14-8-11-5-12(9-14)7-13(6-11)10-14/h11-13H,2-10H2,1H3
InChIKeyRAXHDJAILAICHJ-UHFFFAOYSA-N
MW256.41 g/mol
LogP3.17
Rot. Bonds4

About 1-butylsulfonyladamantane

1-butylsulfonyladamantane (PubChem CID 160728370) has the molecular formula C14H24O2S and a molecular weight of 256.41 g/mol. Its IUPAC name is 1-butylsulfonyladamantane.

Molecular Properties

Compound Name1-butylsulfonyladamantane
PubChem CID160728370
Molecular FormulaC14H24O2S
Molecular Weight256.41 g/mol
Exact Mass256.15
IUPAC Name1-butylsulfonyladamantane
SMILESCCCCS(=O)(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H24O2S/c1-2-3-4-17(15,16)14-8-11-5-12(9-14)7-13(6-11)10-14/h11-13H,2-10H2,1H3
InChIKeyRAXHDJAILAICHJ-UHFFFAOYSA-N
XLogP3.17
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.41
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Methyl 2-(1-adamantylsulfinyl)ethanedithioate
CID 100979297
2-(Methylsulfonyl)adamantane
CID 23539962
1-(1-Adamantylsulfonyl)adamantane
CID 57448421
1-Methylsulfinyladamantane
CID 58341636
1-(1,1,2,2,3,3-Hexafluorobutylsulfonylmethyl)adamantane
CID 58122744
(Methylsulfanyl)(tricyclo[3.3.1.1~3,7~]decane-1-sulfonyl)methanethione
CID 322048
2-(Methylsulfinyl)adamantane
CID 14433882
1-Butylsulfinyladamantane
CID 85861930
(3R,5S)-1-butylsulfinyl-3,5-dimethyladamantane
CID 134927825
1-[2-(1,1-Difluoroethylsulfonyl)ethyl]adamantane
CID 157265959
1-(1,1-Difluoroethylsulfonylmethyl)adamantane
CID 157517657
1-(2-Fluorobutan-2-ylsulfonyl)adamantane
CID 159610851

Frequently Asked Questions

What is the IUPAC name of 1-butylsulfonyladamantane?
The IUPAC name of 1-butylsulfonyladamantane (CID 160728370) is 1-butylsulfonyladamantane.
What is the SMILES notation for 1-butylsulfonyladamantane?
The canonical SMILES for 1-butylsulfonyladamantane is CCCCS(=O)(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-butylsulfonyladamantane?
The InChIKey is RAXHDJAILAICHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2S/c1-2-3-4-17(15,16)14-8-11-5-12(9-14)7-13(6-11)10-14/h11-13H,2-10H2,1H3.
What are the key properties of 1-butylsulfonyladamantane?
1-butylsulfonyladamantane has a molecular weight of 256.41 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylsulfonyladamantane is sourced from PubChem (CID 160728370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).