methyl 2-(1-adamantylsulfinyl)ethanedithioate

C13H20OS3 — CID 100979297

IUPACmethyl 2-(1-adamantylsulfinyl)ethanedithioate
SMILESCSC(=S)CS(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H20OS3/c1-16-12(15)8-17(14)13-5-9-2-10(6-13)4-11(3-9)7-13/h9-11H,2-8H2,1H3
InChIKeyYPOZVKOBRBAHHX-UHFFFAOYSA-N
MW288.50 g/mol
LogP3.39
Rot. Bonds3

About methyl 2-(1-adamantylsulfinyl)ethanedithioate

methyl 2-(1-adamantylsulfinyl)ethanedithioate (PubChem CID 100979297) has the molecular formula C13H20OS3 and a molecular weight of 288.50 g/mol. Its IUPAC name is methyl 2-(1-adamantylsulfinyl)ethanedithioate.

Molecular Properties

Compound Namemethyl 2-(1-adamantylsulfinyl)ethanedithioate
PubChem CID100979297
Molecular FormulaC13H20OS3
Molecular Weight288.50 g/mol
Exact Mass288.07
IUPAC Namemethyl 2-(1-adamantylsulfinyl)ethanedithioate
SMILESCSC(=S)CS(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H20OS3/c1-16-12(15)8-17(14)13-5-9-2-10(6-13)4-11(3-9)7-13/h9-11H,2-8H2,1H3
InChIKeyYPOZVKOBRBAHHX-UHFFFAOYSA-N
XLogP3.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.50
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Methylsulfinyladamantane
CID 58341636
(Methylsulfanyl)(tricyclo[3.3.1.1~3,7~]decane-1-sulfonyl)methanethione
CID 322048
2-(Methylsulfinyl)adamantane
CID 14433882
1-Butylsulfinyladamantane
CID 85861930
(3R,5S)-1-butylsulfinyl-3,5-dimethyladamantane
CID 134927825
2-(Adamantan-1-yl)-5-methyl-1,3-oxothiolane
CID 156612539
1-(Butylsulfanyl)adamantane
CID 14942034
1-Ethylsulfonyladamantane
CID 12168453
1-Methylsulfonyladamantane
CID 14025939
1-Adamantyl-butan-2-yl-dihydroxy-oxo-lambda6-sulfane
CID 58840366
1-Tert-butylsulfonyladamantane
CID 59574151
1-Ethylsulfanyladamantane
CID 89010401

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-adamantylsulfinyl)ethanedithioate?
The IUPAC name of methyl 2-(1-adamantylsulfinyl)ethanedithioate (CID 100979297) is methyl 2-(1-adamantylsulfinyl)ethanedithioate.
What is the SMILES notation for methyl 2-(1-adamantylsulfinyl)ethanedithioate?
The canonical SMILES for methyl 2-(1-adamantylsulfinyl)ethanedithioate is CSC(=S)CS(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of methyl 2-(1-adamantylsulfinyl)ethanedithioate?
The InChIKey is YPOZVKOBRBAHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20OS3/c1-16-12(15)8-17(14)13-5-9-2-10(6-13)4-11(3-9)7-13/h9-11H,2-8H2,1H3.
What are the key properties of methyl 2-(1-adamantylsulfinyl)ethanedithioate?
methyl 2-(1-adamantylsulfinyl)ethanedithioate has a molecular weight of 288.50 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-adamantylsulfinyl)ethanedithioate is sourced from PubChem (CID 100979297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).