(5S,7S)-3-[(1R)-1-aminoethyl]adamantane-1-thiol

C12H21NS — CID 23309254

IUPAC(5S,7S)-3-[(1R)-1-aminoethyl]adamantane-1-thiol
SMILESC[C@@H](N)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/t8-,9+,10+,11?,12?/m1/s1
InChIKeyNASGBIMHXZIRHY-LVGQNXBHSA-N
MW211.37 g/mol
LogP2.60
Rot. Bonds1

About (5S,7S)-3-[(1R)-1-aminoethyl]adamantane-1-thiol

(5S,7S)-3-[(1R)-1-aminoethyl]adamantane-1-thiol (PubChem CID 23309254) has the molecular formula C12H21NS and a molecular weight of 211.37 g/mol. Its IUPAC name is (5S,7S)-3-[(1R)-1-aminoethyl]adamantane-1-thiol.

Molecular Properties

Compound Name(5S,7S)-3-[(1R)-1-aminoethyl]adamantane-1-thiol
PubChem CID23309254
Molecular FormulaC12H21NS
Molecular Weight211.37 g/mol
Exact Mass211.14
IUPAC Name(5S,7S)-3-[(1R)-1-aminoethyl]adamantane-1-thiol
SMILESC[C@@H](N)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/t8-,9+,10+,11?,12?/m1/s1
InChIKeyNASGBIMHXZIRHY-LVGQNXBHSA-N
XLogP2.60
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.37
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(1-aminoethyl)adamantane-1-thiol
CID 2828167
[(1R)-1-[(5S,7R)-3-sulfanyl-1-adamantyl]ethyl]azanium
CID 7059712
(5S,7S)-3-[(1R)-1-aminoethyl]adamantan-1-ol
CID 23309248
(1R)-1-(1-adamantyl)ethanamine
CID 7048786
adamantane-1,3-dithiol
CID 53442088
1-(3-amino-1-adamantyl)ethanethiol
CID 175972280
1-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)ethanamine
CID 123905764
1-(1,6-dimethyl-4-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)ethanamine
CID 25134594
bis(1-[3-(4-chlorophenyl)-1-adamantyl]ethanamine);sulfuric acid
CID 171686660
1-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)ethanamine
CID 138747101
1-propan-2-yladamantane;1-propan-2-ylbicyclo[1.1.1]pentane
CID 159977923
1-(1-adamantyl)-2,2-dimethylpropan-1-amine
CID 12619343

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-3-[(1R)-1-aminoethyl]adamantane-1-thiol?
The IUPAC name of (5S,7S)-3-[(1R)-1-aminoethyl]adamantane-1-thiol (CID 23309254) is (5S,7S)-3-[(1R)-1-aminoethyl]adamantane-1-thiol.
What is the SMILES notation for (5S,7S)-3-[(1R)-1-aminoethyl]adamantane-1-thiol?
The canonical SMILES for (5S,7S)-3-[(1R)-1-aminoethyl]adamantane-1-thiol is C[C@@H](N)C12C[C@@H]3C[C@H](CC(S)(C3)C1)C2.
What is the InChIKey of (5S,7S)-3-[(1R)-1-aminoethyl]adamantane-1-thiol?
The InChIKey is NASGBIMHXZIRHY-LVGQNXBHSA-N. 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/t8-,9+,10+,11?,12?/m1/s1.
What are the key properties of (5S,7S)-3-[(1R)-1-aminoethyl]adamantane-1-thiol?
(5S,7S)-3-[(1R)-1-aminoethyl]adamantane-1-thiol has a molecular weight of 211.37 g/mol, XLogP of 2.60, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-3-[(1R)-1-aminoethyl]adamantane-1-thiol is sourced from PubChem (CID 23309254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).