[(1R)-1-[(5S,7R)-3-sulfanyl-1-adamantyl]ethyl]azanium

C12H22NS+ — CID 7059712

IUPAC[(1R)-1-[(5S,7R)-3-sulfanyl-1-adamantyl]ethyl]azanium
SMILESC[C@@H]([NH3+])C12C[C@@H]3C[C@@H](CC(S)(C3)C1)C2
InChIInChI=1S/C12H21NS/c1-8(13)11-3-9-2-10(4-11)6-12(14,5-9)7-11/h8-10,14H,2-7,13H2,1H3/p+1/t8-,9-,10+,11?,12?/m1/s1
InChIKeyNASGBIMHXZIRHY-QZWZXBRZSA-O
MW212.38 g/mol
LogP1.89
Rot. Bonds1

About [(1R)-1-[(5S,7R)-3-sulfanyl-1-adamantyl]ethyl]azanium

[(1R)-1-[(5S,7R)-3-sulfanyl-1-adamantyl]ethyl]azanium (PubChem CID 7059712) has the molecular formula C12H22NS+ and a molecular weight of 212.38 g/mol. Its IUPAC name is [(1R)-1-[(5S,7R)-3-sulfanyl-1-adamantyl]ethyl]azanium.

Molecular Properties

Compound Name[(1R)-1-[(5S,7R)-3-sulfanyl-1-adamantyl]ethyl]azanium
PubChem CID7059712
Molecular FormulaC12H22NS+
Molecular Weight212.38 g/mol
Exact Mass212.15
IUPAC Name[(1R)-1-[(5S,7R)-3-sulfanyl-1-adamantyl]ethyl]azanium
SMILESC[C@@H]([NH3+])C12C[C@@H]3C[C@@H](CC(S)(C3)C1)C2
InChIInChI=1S/C12H21NS/c1-8(13)11-3-9-2-10(4-11)6-12(14,5-9)7-11/h8-10,14H,2-7,13H2,1H3/p+1/t8-,9-,10+,11?,12?/m1/s1
InChIKeyNASGBIMHXZIRHY-QZWZXBRZSA-O
XLogP1.89
TPSA27.64 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.38
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(5S,7R)-3-sulfanyl-1-adamantyl]ethyl]azanium?
The IUPAC name of [(1R)-1-[(5S,7R)-3-sulfanyl-1-adamantyl]ethyl]azanium (CID 7059712) is [(1R)-1-[(5S,7R)-3-sulfanyl-1-adamantyl]ethyl]azanium.
What is the SMILES notation for [(1R)-1-[(5S,7R)-3-sulfanyl-1-adamantyl]ethyl]azanium?
The canonical SMILES for [(1R)-1-[(5S,7R)-3-sulfanyl-1-adamantyl]ethyl]azanium is C[C@@H]([NH3+])C12C[C@@H]3C[C@@H](CC(S)(C3)C1)C2.
What is the InChIKey of [(1R)-1-[(5S,7R)-3-sulfanyl-1-adamantyl]ethyl]azanium?
The InChIKey is NASGBIMHXZIRHY-QZWZXBRZSA-O. The full InChI is InChI=1S/C12H21NS/c1-8(13)11-3-9-2-10(4-11)6-12(14,5-9)7-11/h8-10,14H,2-7,13H2,1H3/p+1/t8-,9-,10+,11?,12?/m1/s1.
What are the key properties of [(1R)-1-[(5S,7R)-3-sulfanyl-1-adamantyl]ethyl]azanium?
[(1R)-1-[(5S,7R)-3-sulfanyl-1-adamantyl]ethyl]azanium has a molecular weight of 212.38 g/mol, XLogP of 1.89, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(5S,7R)-3-sulfanyl-1-adamantyl]ethyl]azanium is sourced from PubChem (CID 7059712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).