2-(3-sulfanyl-1-adamantyl)acetate

C12H17O2S- — CID 5078996

IUPAC2-(3-sulfanyl-1-adamantyl)acetate
SMILESO=C([O-])CC12CC3CC(CC(S)(C3)C1)C2
InChIInChI=1S/C12H18O2S/c13-10(14)6-11-2-8-1-9(3-11)5-12(15,4-8)7-11/h8-9,15H,1-7H2,(H,13,14)/p-1
InChIKeyCHSPPLSPXOFYII-UHFFFAOYSA-M
MW225.33 g/mol
LogP1.40
Rot. Bonds2

About 2-(3-sulfanyl-1-adamantyl)acetate

2-(3-sulfanyl-1-adamantyl)acetate (PubChem CID 5078996) has the molecular formula C12H17O2S- and a molecular weight of 225.33 g/mol. Its IUPAC name is 2-(3-sulfanyl-1-adamantyl)acetate.

Molecular Properties

Compound Name2-(3-sulfanyl-1-adamantyl)acetate
PubChem CID5078996
Molecular FormulaC12H17O2S-
Molecular Weight225.33 g/mol
Exact Mass225.10
IUPAC Name2-(3-sulfanyl-1-adamantyl)acetate
SMILESO=C([O-])CC12CC3CC(CC(S)(C3)C1)C2
InChIInChI=1S/C12H18O2S/c13-10(14)6-11-2-8-1-9(3-11)5-12(15,4-8)7-11/h8-9,15H,1-7H2,(H,13,14)/p-1
InChIKeyCHSPPLSPXOFYII-UHFFFAOYSA-M
XLogP1.40
TPSA40.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-sulfanyl-1-adamantyl)acetate?
The IUPAC name of 2-(3-sulfanyl-1-adamantyl)acetate (CID 5078996) is 2-(3-sulfanyl-1-adamantyl)acetate.
What is the SMILES notation for 2-(3-sulfanyl-1-adamantyl)acetate?
The canonical SMILES for 2-(3-sulfanyl-1-adamantyl)acetate is O=C([O-])CC12CC3CC(CC(S)(C3)C1)C2.
What is the InChIKey of 2-(3-sulfanyl-1-adamantyl)acetate?
The InChIKey is CHSPPLSPXOFYII-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H18O2S/c13-10(14)6-11-2-8-1-9(3-11)5-12(15,4-8)7-11/h8-9,15H,1-7H2,(H,13,14)/p-1.
What are the key properties of 2-(3-sulfanyl-1-adamantyl)acetate?
2-(3-sulfanyl-1-adamantyl)acetate has a molecular weight of 225.33 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-sulfanyl-1-adamantyl)acetate is sourced from PubChem (CID 5078996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).