1-adamantylmethanesulfinate

C11H17O2S- — CID 67003589

IUPAC1-adamantylmethanesulfinate
SMILESO=S([O-])CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C11H18O2S/c12-14(13)7-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10H,1-7H2,(H,12,13)/p-1
InChIKeyCWFDVBYRRWJHQZ-UHFFFAOYSA-M
MW213.32 g/mol
LogP2.08
Rot. Bonds2

About 1-adamantylmethanesulfinate

1-adamantylmethanesulfinate (PubChem CID 67003589) has the molecular formula C11H17O2S- and a molecular weight of 213.32 g/mol. Its IUPAC name is 1-adamantylmethanesulfinate.

Molecular Properties

Compound Name1-adamantylmethanesulfinate
PubChem CID67003589
Molecular FormulaC11H17O2S-
Molecular Weight213.32 g/mol
Exact Mass213.10
IUPAC Name1-adamantylmethanesulfinate
SMILESO=S([O-])CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C11H18O2S/c12-14(13)7-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10H,1-7H2,(H,12,13)/p-1
InChIKeyCWFDVBYRRWJHQZ-UHFFFAOYSA-M
XLogP2.08
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethanesulfinate?
The IUPAC name of 1-adamantylmethanesulfinate (CID 67003589) is 1-adamantylmethanesulfinate.
What is the SMILES notation for 1-adamantylmethanesulfinate?
The canonical SMILES for 1-adamantylmethanesulfinate is O=S([O-])CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantylmethanesulfinate?
The InChIKey is CWFDVBYRRWJHQZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H18O2S/c12-14(13)7-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10H,1-7H2,(H,12,13)/p-1.
What are the key properties of 1-adamantylmethanesulfinate?
1-adamantylmethanesulfinate has a molecular weight of 213.32 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethanesulfinate is sourced from PubChem (CID 67003589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).