1-(1-adamantyl)ethanethiol

C12H20S — CID 43124062

IUPAC1-(1-adamantyl)ethanethiol
SMILESCC(S)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H20S/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h8-11,13H,2-7H2,1H3
InChIKeyBUNBDAGQROEGFE-UHFFFAOYSA-N
MW196.36 g/mol
LogP3.52
Rot. Bonds1

About 1-(1-adamantyl)ethanethiol

1-(1-adamantyl)ethanethiol (PubChem CID 43124062) has the molecular formula C12H20S and a molecular weight of 196.36 g/mol. Its IUPAC name is 1-(1-adamantyl)ethanethiol.

Molecular Properties

Compound Name1-(1-adamantyl)ethanethiol
PubChem CID43124062
Molecular FormulaC12H20S
Molecular Weight196.36 g/mol
Exact Mass196.13
IUPAC Name1-(1-adamantyl)ethanethiol
SMILESCC(S)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H20S/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h8-11,13H,2-7H2,1H3
InChIKeyBUNBDAGQROEGFE-UHFFFAOYSA-N
XLogP3.52
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.36
LogP ≤ 53.52
H-Bond Donors ≤ 51
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 1-(1-adamantyl)ethanethiol?
The IUPAC name of 1-(1-adamantyl)ethanethiol (CID 43124062) is 1-(1-adamantyl)ethanethiol.
What is the SMILES notation for 1-(1-adamantyl)ethanethiol?
The canonical SMILES for 1-(1-adamantyl)ethanethiol is CC(S)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)ethanethiol?
The InChIKey is BUNBDAGQROEGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20S/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h8-11,13H,2-7H2,1H3.
What are the key properties of 1-(1-adamantyl)ethanethiol?
1-(1-adamantyl)ethanethiol has a molecular weight of 196.36 g/mol, XLogP of 3.52, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)ethanethiol is sourced from PubChem (CID 43124062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).