2-(1-adamantyl)ethyl-methyl-methylidene-oxo-λ6-sulfane

C14H24OS — CID 157341976

IUPAC2-(1-adamantyl)ethyl-methyl-methylidene-oxo-λ6-sulfane
SMILESC=S(C)(=O)CCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H24OS/c1-16(2,15)4-3-14-8-11-5-12(9-14)7-13(6-11)10-14/h11-13H,1,3-10H2,2H3
InChIKeyFOTKHJOLHJXFCU-UHFFFAOYSA-N
MW240.41 g/mol
LogP2.94
Rot. Bonds3

About 2-(1-adamantyl)ethyl-methyl-methylidene-oxo-λ6-sulfane

2-(1-adamantyl)ethyl-methyl-methylidene-oxo-λ6-sulfane (PubChem CID 157341976) has the molecular formula C14H24OS and a molecular weight of 240.41 g/mol. Its IUPAC name is 2-(1-adamantyl)ethyl-methyl-methylidene-oxo-λ6-sulfane.

Molecular Properties

Compound Name2-(1-adamantyl)ethyl-methyl-methylidene-oxo-λ6-sulfane
PubChem CID157341976
Molecular FormulaC14H24OS
Molecular Weight240.41 g/mol
Exact Mass240.15
IUPAC Name2-(1-adamantyl)ethyl-methyl-methylidene-oxo-λ6-sulfane
SMILESC=S(C)(=O)CCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H24OS/c1-16(2,15)4-3-14-8-11-5-12(9-14)7-13(6-11)10-14/h11-13H,1,3-10H2,2H3
InChIKeyFOTKHJOLHJXFCU-UHFFFAOYSA-N
XLogP2.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.41
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-(1-adamantylsulfinyl)ethanedithioate
CID 100979297
1-Methylsulfinyladamantane
CID 58341636
1-(2,2-Dimethyl-1-sulfinylpropyl)adamantane
CID 12162921
2-(Methylsulfinyl)adamantane
CID 14433882
1-Butylsulfinyladamantane
CID 85861930
(3R,5S)-1-butylsulfinyl-3,5-dimethyladamantane
CID 134927825
(1S,2S)-2-(1-adamantylmethyl)-1,3-dithiane 1-oxide
CID 135061438
(1S,2R)-2-(1-adamantylmethyl)-1,3-dithiane 1-oxide
CID 135062113
2-(Adamantan-1-yl)-5-methyl-1,3-oxothiolane
CID 156612539
1-(2,2-Difluoro-2-methylsulfinylethyl)adamantane
CID 10890685
1-(2-Fluoro-2-methylsulfonylpropyl)adamantane
CID 159924525
1-(2-Ethylsulfonyl-2-fluoropropyl)adamantane
CID 161159173

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)ethyl-methyl-methylidene-oxo-λ6-sulfane?
The IUPAC name of 2-(1-adamantyl)ethyl-methyl-methylidene-oxo-λ6-sulfane (CID 157341976) is 2-(1-adamantyl)ethyl-methyl-methylidene-oxo-λ6-sulfane.
What is the SMILES notation for 2-(1-adamantyl)ethyl-methyl-methylidene-oxo-λ6-sulfane?
The canonical SMILES for 2-(1-adamantyl)ethyl-methyl-methylidene-oxo-λ6-sulfane is C=S(C)(=O)CCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)ethyl-methyl-methylidene-oxo-λ6-sulfane?
The InChIKey is FOTKHJOLHJXFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24OS/c1-16(2,15)4-3-14-8-11-5-12(9-14)7-13(6-11)10-14/h11-13H,1,3-10H2,2H3.
What are the key properties of 2-(1-adamantyl)ethyl-methyl-methylidene-oxo-λ6-sulfane?
2-(1-adamantyl)ethyl-methyl-methylidene-oxo-λ6-sulfane has a molecular weight of 240.41 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)ethyl-methyl-methylidene-oxo-λ6-sulfane is sourced from PubChem (CID 157341976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).