O-(1-adamantylmethyl) methylsulfanylmethanethioate

C13H20OS2 — CID 2802846

IUPACO-(1-adamantylmethyl) methylsulfanylmethanethioate
SMILESCSC(=S)OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H20OS2/c1-16-12(15)14-8-13-5-9-2-10(6-13)4-11(3-9)7-13/h9-11H,2-8H2,1H3
InChIKeyNXUBJIHTPRHFQV-UHFFFAOYSA-N
MW256.44 g/mol
LogP3.87
Rot. Bonds2

About O-(1-adamantylmethyl) methylsulfanylmethanethioate

O-(1-adamantylmethyl) methylsulfanylmethanethioate (PubChem CID 2802846) has the molecular formula C13H20OS2 and a molecular weight of 256.44 g/mol. Its IUPAC name is O-(1-adamantylmethyl) methylsulfanylmethanethioate.

Molecular Properties

Compound NameO-(1-adamantylmethyl) methylsulfanylmethanethioate
PubChem CID2802846
Molecular FormulaC13H20OS2
Molecular Weight256.44 g/mol
Exact Mass256.10
IUPAC NameO-(1-adamantylmethyl) methylsulfanylmethanethioate
SMILESCSC(=S)OCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H20OS2/c1-16-12(15)14-8-13-5-9-2-10(6-13)4-11(3-9)7-13/h9-11H,2-8H2,1H3
InChIKeyNXUBJIHTPRHFQV-UHFFFAOYSA-N
XLogP3.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.44
LogP ≤ 53.87
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-(1-adamantylmethyl) methylsulfanylmethanethioate?
The IUPAC name of O-(1-adamantylmethyl) methylsulfanylmethanethioate (CID 2802846) is O-(1-adamantylmethyl) methylsulfanylmethanethioate.
What is the SMILES notation for O-(1-adamantylmethyl) methylsulfanylmethanethioate?
The canonical SMILES for O-(1-adamantylmethyl) methylsulfanylmethanethioate is CSC(=S)OCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of O-(1-adamantylmethyl) methylsulfanylmethanethioate?
The InChIKey is NXUBJIHTPRHFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20OS2/c1-16-12(15)14-8-13-5-9-2-10(6-13)4-11(3-9)7-13/h9-11H,2-8H2,1H3.
What are the key properties of O-(1-adamantylmethyl) methylsulfanylmethanethioate?
O-(1-adamantylmethyl) methylsulfanylmethanethioate has a molecular weight of 256.44 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-(1-adamantylmethyl) methylsulfanylmethanethioate is sourced from PubChem (CID 2802846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).