O-(2-adamantyl) methylsulfanylmethanethioate

C12H18OS2 — CID 15537763

IUPACO-(2-adamantyl) methylsulfanylmethanethioate
SMILESCSC(=S)OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C12H18OS2/c1-15-12(14)13-11-9-3-7-2-8(5-9)6-10(11)4-7/h7-11H,2-6H2,1H3
InChIKeySPKIKQQVOPPFKW-UHFFFAOYSA-N
MW242.41 g/mol
LogP3.48
Rot. Bonds1

About O-(2-adamantyl) methylsulfanylmethanethioate

O-(2-adamantyl) methylsulfanylmethanethioate (PubChem CID 15537763) has the molecular formula C12H18OS2 and a molecular weight of 242.41 g/mol. Its IUPAC name is O-(2-adamantyl) methylsulfanylmethanethioate.

Molecular Properties

Compound NameO-(2-adamantyl) methylsulfanylmethanethioate
PubChem CID15537763
Molecular FormulaC12H18OS2
Molecular Weight242.41 g/mol
Exact Mass242.08
IUPAC NameO-(2-adamantyl) methylsulfanylmethanethioate
SMILESCSC(=S)OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C12H18OS2/c1-15-12(14)13-11-9-3-7-2-8(5-9)6-10(11)4-7/h7-11H,2-6H2,1H3
InChIKeySPKIKQQVOPPFKW-UHFFFAOYSA-N
XLogP3.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.41
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-(2-adamantyl) methylsulfanylmethanethioate?
The IUPAC name of O-(2-adamantyl) methylsulfanylmethanethioate (CID 15537763) is O-(2-adamantyl) methylsulfanylmethanethioate.
What is the SMILES notation for O-(2-adamantyl) methylsulfanylmethanethioate?
The canonical SMILES for O-(2-adamantyl) methylsulfanylmethanethioate is CSC(=S)OC1C2CC3CC(C2)CC1C3.
What is the InChIKey of O-(2-adamantyl) methylsulfanylmethanethioate?
The InChIKey is SPKIKQQVOPPFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18OS2/c1-15-12(14)13-11-9-3-7-2-8(5-9)6-10(11)4-7/h7-11H,2-6H2,1H3.
What are the key properties of O-(2-adamantyl) methylsulfanylmethanethioate?
O-(2-adamantyl) methylsulfanylmethanethioate has a molecular weight of 242.41 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2-adamantyl) methylsulfanylmethanethioate is sourced from PubChem (CID 15537763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).