1-(3-amino-1-adamantyl)ethanethiol

C12H21NS — CID 175972280

IUPAC1-(3-amino-1-adamantyl)ethanethiol
SMILESCC(S)C12CC3CC(CC(N)(C3)C1)C2
InChIInChI=1S/C12H21NS/c1-8(14)11-3-9-2-10(4-11)6-12(13,5-9)7-11/h8-10,14H,2-7,13H2,1H3
InChIKeyKDXUDFWFCDQCPL-UHFFFAOYSA-N
MW211.37 g/mol
LogP2.60
Rot. Bonds1

About 1-(3-amino-1-adamantyl)ethanethiol

1-(3-amino-1-adamantyl)ethanethiol (PubChem CID 175972280) has the molecular formula C12H21NS and a molecular weight of 211.37 g/mol. Its IUPAC name is 1-(3-amino-1-adamantyl)ethanethiol.

Molecular Properties

Compound Name1-(3-amino-1-adamantyl)ethanethiol
PubChem CID175972280
Molecular FormulaC12H21NS
Molecular Weight211.37 g/mol
Exact Mass211.14
IUPAC Name1-(3-amino-1-adamantyl)ethanethiol
SMILESCC(S)C12CC3CC(CC(N)(C3)C1)C2
InChIInChI=1S/C12H21NS/c1-8(14)11-3-9-2-10(4-11)6-12(13,5-9)7-11/h8-10,14H,2-7,13H2,1H3
InChIKeyKDXUDFWFCDQCPL-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1-adamantyl)ethanethiol?
The IUPAC name of 1-(3-amino-1-adamantyl)ethanethiol (CID 175972280) is 1-(3-amino-1-adamantyl)ethanethiol.
What is the SMILES notation for 1-(3-amino-1-adamantyl)ethanethiol?
The canonical SMILES for 1-(3-amino-1-adamantyl)ethanethiol is CC(S)C12CC3CC(CC(N)(C3)C1)C2.
What is the InChIKey of 1-(3-amino-1-adamantyl)ethanethiol?
The InChIKey is KDXUDFWFCDQCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NS/c1-8(14)11-3-9-2-10(4-11)6-12(13,5-9)7-11/h8-10,14H,2-7,13H2,1H3.
What are the key properties of 1-(3-amino-1-adamantyl)ethanethiol?
1-(3-amino-1-adamantyl)ethanethiol 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 1-(3-amino-1-adamantyl)ethanethiol is sourced from PubChem (CID 175972280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).