2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylamino]ethanethiol

C10H19NS — CID 129374501

IUPAC2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylamino]ethanethiol
SMILESSCCNC[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C10H19NS/c12-4-3-11-7-10-6-8-1-2-9(10)5-8/h8-12H,1-7H2/t8-,9-,10-/m0/s1
InChIKeyPLKDXSMVPJOXTJ-GUBZILKMSA-N
MW185.34 g/mol
LogP1.94
Rot. Bonds4

About 2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylamino]ethanethiol

2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylamino]ethanethiol (PubChem CID 129374501) has the molecular formula C10H19NS and a molecular weight of 185.34 g/mol. Its IUPAC name is 2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylamino]ethanethiol.

Molecular Properties

Compound Name2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylamino]ethanethiol
PubChem CID129374501
Molecular FormulaC10H19NS
Molecular Weight185.34 g/mol
Exact Mass185.12
IUPAC Name2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylamino]ethanethiol
SMILESSCCNC[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C10H19NS/c12-4-3-11-7-10-6-8-1-2-9(10)5-8/h8-12H,1-7H2/t8-,9-,10-/m0/s1
InChIKeyPLKDXSMVPJOXTJ-GUBZILKMSA-N
XLogP1.94
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.34
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bicyclo[2.2.1]heptanylmethyl)-5-chloropentan-1-amine
CID 107319933
N-(2-bicyclo[2.2.1]heptanylmethyl)-2-methylsulfonylethanamine
CID 63683685
N-(2-bicyclo[2.2.1]heptanylmethyl)-N'-(2-methylpropyl)propane-1,3-diamine
CID 113410499
N-(2-bicyclo[2.2.1]heptanylmethyl)-2-[(2-methylpropan-2-yl)oxy]ethanamine
CID 112589102
N-(2-bicyclo[2.2.1]heptanylmethyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 79554173
N-(2-bicyclo[2.2.1]heptanylmethyl)-2-piperidin-1-ylethanamine
CID 79554930
N-(2-bicyclo[2.2.1]heptanylmethyl)-2-(trifluoromethylsulfanyl)ethanamine
CID 104693929
1-(2-bicyclo[2.2.1]heptanylmethylamino)pentan-3-ol
CID 104694066
N-(2-bicyclo[2.2.1]heptanylmethyl)-4-(2-methoxyethoxy)butan-1-amine
CID 104693936
(1R,2S,4R)-2-(iodomethyl)bicyclo[2.2.1]heptane
CID 98085317
[2-[(2-bicyclo[2.2.1]heptanylmethylamino)methyl]cyclohexyl]methanol
CID 79551480
N-(2-bicyclo[2.2.1]heptanylmethyl)-3-morpholin-4-ylpropan-1-amine
CID 79554753

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylamino]ethanethiol?
The IUPAC name of 2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylamino]ethanethiol (CID 129374501) is 2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylamino]ethanethiol.
What is the SMILES notation for 2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylamino]ethanethiol?
The canonical SMILES for 2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylamino]ethanethiol is SCCNC[C@@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of 2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylamino]ethanethiol?
The InChIKey is PLKDXSMVPJOXTJ-GUBZILKMSA-N. The full InChI is InChI=1S/C10H19NS/c12-4-3-11-7-10-6-8-1-2-9(10)5-8/h8-12H,1-7H2/t8-,9-,10-/m0/s1.
What are the key properties of 2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylamino]ethanethiol?
2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylamino]ethanethiol has a molecular weight of 185.34 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]methylamino]ethanethiol is sourced from PubChem (CID 129374501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).