sodium 1-adamantylsulfanylmethanethiolate

C11H17NaS2 — CID 20706910

IUPACsodium 1-adamantylsulfanylmethanethiolate
SMILES[Na+].[S-]CSC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C11H18S2.Na/c12-7-13-11-4-8-1-9(5-11)3-10(2-8)6-11;/h8-10,12H,1-7H2;/q;+1/p-1
InChIKeyLLBSIAXTSQNIOW-UHFFFAOYSA-M
MW236.38 g/mol
LogP0.20
Rot. Bonds2

About sodium 1-adamantylsulfanylmethanethiolate

sodium 1-adamantylsulfanylmethanethiolate (PubChem CID 20706910) has the molecular formula C11H17NaS2 and a molecular weight of 236.38 g/mol. Its IUPAC name is sodium 1-adamantylsulfanylmethanethiolate.

Molecular Properties

Compound Namesodium 1-adamantylsulfanylmethanethiolate
PubChem CID20706910
Molecular FormulaC11H17NaS2
Molecular Weight236.38 g/mol
Exact Mass236.07
IUPAC Namesodium 1-adamantylsulfanylmethanethiolate
SMILES[Na+].[S-]CSC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C11H18S2.Na/c12-7-13-11-4-8-1-9(5-11)3-10(2-8)6-11;/h8-10,12H,1-7H2;/q;+1/p-1
InChIKeyLLBSIAXTSQNIOW-UHFFFAOYSA-M
XLogP0.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

Methyl adamantyl sulfide
CID 12011607
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
1-(Bromomethylsulfanyl)adamantane
CID 20706912
1-(Disulfanyl)adamantane
CID 21671164
(3,5-Dimethyl-1-adamantyl)-dimethylsulfanium
CID 58085544
1-Tert-butylsulfanyladamantane
CID 59574772
1-(1-Adamantylsulfanylmethylsulfanyl)adamantane
CID 59872405
Trimethyl-[3-(trimethyl-lambda4-sulfanyl)-1-adamantyl]-lambda4-sulfane
CID 71189066
1-Ethylsulfanyladamantane
CID 89010401

Frequently Asked Questions

What is the IUPAC name of sodium 1-adamantylsulfanylmethanethiolate?
The IUPAC name of sodium 1-adamantylsulfanylmethanethiolate (CID 20706910) is sodium 1-adamantylsulfanylmethanethiolate.
What is the SMILES notation for sodium 1-adamantylsulfanylmethanethiolate?
The canonical SMILES for sodium 1-adamantylsulfanylmethanethiolate is [Na+].[S-]CSC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of sodium 1-adamantylsulfanylmethanethiolate?
The InChIKey is LLBSIAXTSQNIOW-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H18S2.Na/c12-7-13-11-4-8-1-9(5-11)3-10(2-8)6-11;/h8-10,12H,1-7H2;/q;+1/p-1.
What are the key properties of sodium 1-adamantylsulfanylmethanethiolate?
sodium 1-adamantylsulfanylmethanethiolate has a molecular weight of 236.38 g/mol, XLogP of 0.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-adamantylsulfanylmethanethiolate is sourced from PubChem (CID 20706910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).