1-adamantyl-ethenyl-dihydroxy-oxo-λ6-sulfane

C12H20O3S — CID 58840382

IUPAC1-adamantyl-ethenyl-dihydroxy-oxo-λ6-sulfane
SMILESC=CS(=O)(O)(O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H20O3S/c1-2-16(13,14,15)12-6-9-3-10(7-12)5-11(4-9)8-12/h2,9-11H,1,3-8H2,(H2,13,14,15)
InChIKeyMBGSFYAGCRDEKV-UHFFFAOYSA-N
MW244.36 g/mol
LogP2.86
Rot. Bonds2

About 1-adamantyl-ethenyl-dihydroxy-oxo-λ6-sulfane

1-adamantyl-ethenyl-dihydroxy-oxo-λ6-sulfane (PubChem CID 58840382) has the molecular formula C12H20O3S and a molecular weight of 244.36 g/mol. Its IUPAC name is 1-adamantyl-ethenyl-dihydroxy-oxo-λ6-sulfane.

Molecular Properties

Compound Name1-adamantyl-ethenyl-dihydroxy-oxo-λ6-sulfane
PubChem CID58840382
Molecular FormulaC12H20O3S
Molecular Weight244.36 g/mol
Exact Mass244.11
IUPAC Name1-adamantyl-ethenyl-dihydroxy-oxo-λ6-sulfane
SMILESC=CS(=O)(O)(O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H20O3S/c1-2-16(13,14,15)12-6-9-3-10(7-12)5-11(4-9)8-12/h2,9-11H,1,3-8H2,(H2,13,14,15)
InChIKeyMBGSFYAGCRDEKV-UHFFFAOYSA-N
XLogP2.86
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

2-Ethenylsulfonyladamantane
CID 23539964
1-Adamantyl-butan-2-yl-dihydroxy-oxo-lambda6-sulfane
CID 58840366
1-Prop-2-enylsulfonyladamantane
CID 12794402
2-(1-Adamantylsulfonyl)ethanesulfonic acid
CID 156663630
2-(1-Adamantylsulfanyl)ethanesulfonic acid
CID 156663650

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-ethenyl-dihydroxy-oxo-λ6-sulfane?
The IUPAC name of 1-adamantyl-ethenyl-dihydroxy-oxo-λ6-sulfane (CID 58840382) is 1-adamantyl-ethenyl-dihydroxy-oxo-λ6-sulfane.
What is the SMILES notation for 1-adamantyl-ethenyl-dihydroxy-oxo-λ6-sulfane?
The canonical SMILES for 1-adamantyl-ethenyl-dihydroxy-oxo-λ6-sulfane is C=CS(=O)(O)(O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantyl-ethenyl-dihydroxy-oxo-λ6-sulfane?
The InChIKey is MBGSFYAGCRDEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3S/c1-2-16(13,14,15)12-6-9-3-10(7-12)5-11(4-9)8-12/h2,9-11H,1,3-8H2,(H2,13,14,15).
What are the key properties of 1-adamantyl-ethenyl-dihydroxy-oxo-λ6-sulfane?
1-adamantyl-ethenyl-dihydroxy-oxo-λ6-sulfane has a molecular weight of 244.36 g/mol, XLogP of 2.86, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-ethenyl-dihydroxy-oxo-λ6-sulfane is sourced from PubChem (CID 58840382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).