1-adamantyl-butan-2-yl-dihydroxy-oxo-λ6-sulfane

C14H26O3S — CID 58840366

IUPAC1-adamantyl-butan-2-yl-dihydroxy-oxo-λ6-sulfane
SMILESCCC(C)S(=O)(O)(O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H26O3S/c1-3-10(2)18(15,16,17)14-7-11-4-12(8-14)6-13(5-11)9-14/h10-13H,3-9H2,1-2H3,(H2,15,16,17)
InChIKeyOHDOZRSZFMWCPK-UHFFFAOYSA-N
MW274.43 g/mol
LogP3.52
Rot. Bonds3

About 1-adamantyl-butan-2-yl-dihydroxy-oxo-λ6-sulfane

1-adamantyl-butan-2-yl-dihydroxy-oxo-λ6-sulfane (PubChem CID 58840366) has the molecular formula C14H26O3S and a molecular weight of 274.43 g/mol. Its IUPAC name is 1-adamantyl-butan-2-yl-dihydroxy-oxo-λ6-sulfane.

Molecular Properties

Compound Name1-adamantyl-butan-2-yl-dihydroxy-oxo-λ6-sulfane
PubChem CID58840366
Molecular FormulaC14H26O3S
Molecular Weight274.43 g/mol
Exact Mass274.16
IUPAC Name1-adamantyl-butan-2-yl-dihydroxy-oxo-λ6-sulfane
SMILESCCC(C)S(=O)(O)(O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H26O3S/c1-3-10(2)18(15,16,17)14-7-11-4-12(8-14)6-13(5-11)9-14/h10-13H,3-9H2,1-2H3,(H2,15,16,17)
InChIKeyOHDOZRSZFMWCPK-UHFFFAOYSA-N
XLogP3.52
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

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1-(1-Adamantylsulfonyl)-1-fluoropropane-1-sulfonic acid
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1-(1-Adamantylsulfonyl)-1-fluorobutane-1-sulfonic acid
CID 139294469
1-Butylsulfinyladamantane
CID 85861930
(3R,5S)-1-butylsulfinyl-3,5-dimethyladamantane
CID 134927825
1-(2-Fluorobutan-2-ylsulfonyl)adamantane
CID 159610851
1-(2-Fluoropentan-2-ylsulfonyl)adamantane
CID 159610853
1-(2-Fluoro-3-methylbutan-2-yl)sulfonyladamantane
CID 159849856
Adamantane-1-sulfinic acid
CID 4489937
1-Ethylsulfonyladamantane
CID 12168453

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-butan-2-yl-dihydroxy-oxo-λ6-sulfane?
The IUPAC name of 1-adamantyl-butan-2-yl-dihydroxy-oxo-λ6-sulfane (CID 58840366) is 1-adamantyl-butan-2-yl-dihydroxy-oxo-λ6-sulfane.
What is the SMILES notation for 1-adamantyl-butan-2-yl-dihydroxy-oxo-λ6-sulfane?
The canonical SMILES for 1-adamantyl-butan-2-yl-dihydroxy-oxo-λ6-sulfane is CCC(C)S(=O)(O)(O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantyl-butan-2-yl-dihydroxy-oxo-λ6-sulfane?
The InChIKey is OHDOZRSZFMWCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3S/c1-3-10(2)18(15,16,17)14-7-11-4-12(8-14)6-13(5-11)9-14/h10-13H,3-9H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-adamantyl-butan-2-yl-dihydroxy-oxo-λ6-sulfane?
1-adamantyl-butan-2-yl-dihydroxy-oxo-λ6-sulfane has a molecular weight of 274.43 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-butan-2-yl-dihydroxy-oxo-λ6-sulfane is sourced from PubChem (CID 58840366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).