1-(methylsulfanylmethylsulfanyl)adamantane

C12H20S2 — CID 91472444

IUPAC1-(methylsulfanylmethylsulfanyl)adamantane
SMILESCSCSC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H20S2/c1-13-8-14-12-5-9-2-10(6-12)4-11(3-9)7-12/h9-11H,2-8H2,1H3
InChIKeyNBSFAHQNIAJISQ-UHFFFAOYSA-N
MW228.43 g/mol
LogP4.01
Rot. Bonds3

About 1-(methylsulfanylmethylsulfanyl)adamantane

1-(methylsulfanylmethylsulfanyl)adamantane (PubChem CID 91472444) has the molecular formula C12H20S2 and a molecular weight of 228.43 g/mol. Its IUPAC name is 1-(methylsulfanylmethylsulfanyl)adamantane.

Molecular Properties

Compound Name1-(methylsulfanylmethylsulfanyl)adamantane
PubChem CID91472444
Molecular FormulaC12H20S2
Molecular Weight228.43 g/mol
Exact Mass228.10
IUPAC Name1-(methylsulfanylmethylsulfanyl)adamantane
SMILESCSCSC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H20S2/c1-13-8-14-12-5-9-2-10(6-12)4-11(3-9)7-12/h9-11H,2-8H2,1H3
InChIKeyNBSFAHQNIAJISQ-UHFFFAOYSA-N
XLogP4.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.43
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-(methylsulfanylmethylsulfanyl)adamantane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(Methylthio)adamantane
CID 12386069
Methyl adamantyl sulfide
CID 12011607
1-Methylsulfinyladamantane
CID 58341636
Adamantylethynyl sulfide
CID 129744577
Dimethyl(tricyclo[3.3.1.1~3,7~]decan-1-yl)sulfanium iodide
CID 24195641
1-(Butylsulfanyl)adamantane
CID 14942034
1-Adamantyl(dimethyl)sulfanium
CID 3913397
Methyl 1-adamantanecarbodithioate
CID 13773324
Sodium 1-adamantylsulfanylmethanethiolate
CID 20706910
1-(Bromomethylsulfanyl)adamantane
CID 20706912
1-(Disulfanyl)adamantane
CID 21671164
(3,5-Dimethyl-1-adamantyl)-dimethylsulfanium
CID 58085544

Frequently Asked Questions

What is the IUPAC name of 1-(methylsulfanylmethylsulfanyl)adamantane?
The IUPAC name of 1-(methylsulfanylmethylsulfanyl)adamantane (CID 91472444) is 1-(methylsulfanylmethylsulfanyl)adamantane.
What is the SMILES notation for 1-(methylsulfanylmethylsulfanyl)adamantane?
The canonical SMILES for 1-(methylsulfanylmethylsulfanyl)adamantane is CSCSC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(methylsulfanylmethylsulfanyl)adamantane?
The InChIKey is NBSFAHQNIAJISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20S2/c1-13-8-14-12-5-9-2-10(6-12)4-11(3-9)7-12/h9-11H,2-8H2,1H3.
What are the key properties of 1-(methylsulfanylmethylsulfanyl)adamantane?
1-(methylsulfanylmethylsulfanyl)adamantane has a molecular weight of 228.43 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylsulfanylmethylsulfanyl)adamantane is sourced from PubChem (CID 91472444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).