O-(3-methyl-1-adamantyl) methylsulfanylmethanethioate

C13H20OS2 — CID 2802821

IUPACO-(3-methyl-1-adamantyl) methylsulfanylmethanethioate
SMILESCSC(=S)OC12CC3CC(CC(C)(C3)C1)C2
InChIInChI=1S/C13H20OS2/c1-12-4-9-3-10(5-12)7-13(6-9,8-12)14-11(15)16-2/h9-10H,3-8H2,1-2H3
InChIKeyBCTUILFXOCSHKS-UHFFFAOYSA-N
MW256.44 g/mol
LogP4.01
Rot. Bonds1

About O-(3-methyl-1-adamantyl) methylsulfanylmethanethioate

O-(3-methyl-1-adamantyl) methylsulfanylmethanethioate (PubChem CID 2802821) has the molecular formula C13H20OS2 and a molecular weight of 256.44 g/mol. Its IUPAC name is O-(3-methyl-1-adamantyl) methylsulfanylmethanethioate.

Molecular Properties

Compound NameO-(3-methyl-1-adamantyl) methylsulfanylmethanethioate
PubChem CID2802821
Molecular FormulaC13H20OS2
Molecular Weight256.44 g/mol
Exact Mass256.10
IUPAC NameO-(3-methyl-1-adamantyl) methylsulfanylmethanethioate
SMILESCSC(=S)OC12CC3CC(CC(C)(C3)C1)C2
InChIInChI=1S/C13H20OS2/c1-12-4-9-3-10(5-12)7-13(6-9,8-12)14-11(15)16-2/h9-10H,3-8H2,1-2H3
InChIKeyBCTUILFXOCSHKS-UHFFFAOYSA-N
XLogP4.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.44
LogP ≤ 54.01
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-(3-methyl-1-adamantyl) methylsulfanylmethanethioate?
The IUPAC name of O-(3-methyl-1-adamantyl) methylsulfanylmethanethioate (CID 2802821) is O-(3-methyl-1-adamantyl) methylsulfanylmethanethioate.
What is the SMILES notation for O-(3-methyl-1-adamantyl) methylsulfanylmethanethioate?
The canonical SMILES for O-(3-methyl-1-adamantyl) methylsulfanylmethanethioate is CSC(=S)OC12CC3CC(CC(C)(C3)C1)C2.
What is the InChIKey of O-(3-methyl-1-adamantyl) methylsulfanylmethanethioate?
The InChIKey is BCTUILFXOCSHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20OS2/c1-12-4-9-3-10(5-12)7-13(6-9,8-12)14-11(15)16-2/h9-10H,3-8H2,1-2H3.
What are the key properties of O-(3-methyl-1-adamantyl) methylsulfanylmethanethioate?
O-(3-methyl-1-adamantyl) methylsulfanylmethanethioate has a molecular weight of 256.44 g/mol, XLogP of 4.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-(3-methyl-1-adamantyl) methylsulfanylmethanethioate is sourced from PubChem (CID 2802821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).