3-[(2S,6R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]propane-1-thiol

C12H21NS — CID 131038112

IUPAC3-[(2S,6R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]propane-1-thiol
SMILESSCCCN1C[C@@H]2C3CCC(C3)[C@@H]2C1
InChIInChI=1S/C12H21NS/c14-5-1-4-13-7-11-9-2-3-10(6-9)12(11)8-13/h9-12,14H,1-8H2/t9?,10?,11-,12+
InChIKeyWPNBFOJCGOBNNY-CAODYFQJSA-N
MW211.37 g/mol
LogP2.28
Rot. Bonds3

About 3-[(2S,6R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]propane-1-thiol

3-[(2S,6R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]propane-1-thiol (PubChem CID 131038112) has the molecular formula C12H21NS and a molecular weight of 211.37 g/mol. Its IUPAC name is 3-[(2S,6R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]propane-1-thiol.

Molecular Properties

Compound Name3-[(2S,6R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]propane-1-thiol
PubChem CID131038112
Molecular FormulaC12H21NS
Molecular Weight211.37 g/mol
Exact Mass211.14
IUPAC Name3-[(2S,6R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]propane-1-thiol
SMILESSCCCN1C[C@@H]2C3CCC(C3)[C@@H]2C1
InChIInChI=1S/C12H21NS/c14-5-1-4-13-7-11-9-2-3-10(6-9)12(11)8-13/h9-12,14H,1-8H2/t9?,10?,11-,12+
InChIKeyWPNBFOJCGOBNNY-CAODYFQJSA-N
XLogP2.28
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.37
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(2S,6R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]propane-1-thiol with MolForge

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Related Compounds

3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)propane-1-thiol
CID 127003744
9-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)nonane-1-thiol
CID 105344264
3-(3-aminopyrrolidin-1-yl)propane-1-thiol
CID 84651115
1-[(2R,6S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]propan-2-one
CID 131175637
1-(4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-bromopropan-2-ol
CID 131067162
4,10-dibutyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradecane
CID 162493113
3-(4-amino-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propan-1-ol
CID 130706209
9-(3,4-dimethoxypyrrolidin-1-yl)nonane-1-thiol
CID 103541661
ethane;3-pyrrolidin-1-ylpropane-1-thiol
CID 168955695
(1S,2S,4S,5S)-tricyclo[3.2.1.02,4]octane
CID 124938048
5-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-methylpentane-1-thiol
CID 115562967
6-(3-methoxypyrrolidin-1-yl)hexane-1-thiol
CID 103541634

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,6R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]propane-1-thiol?
The IUPAC name of 3-[(2S,6R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]propane-1-thiol (CID 131038112) is 3-[(2S,6R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]propane-1-thiol.
What is the SMILES notation for 3-[(2S,6R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]propane-1-thiol?
The canonical SMILES for 3-[(2S,6R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]propane-1-thiol is SCCCN1C[C@@H]2C3CCC(C3)[C@@H]2C1.
What is the InChIKey of 3-[(2S,6R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]propane-1-thiol?
The InChIKey is WPNBFOJCGOBNNY-CAODYFQJSA-N. The full InChI is InChI=1S/C12H21NS/c14-5-1-4-13-7-11-9-2-3-10(6-9)12(11)8-13/h9-12,14H,1-8H2/t9?,10?,11-,12+.
What are the key properties of 3-[(2S,6R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]propane-1-thiol?
3-[(2S,6R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]propane-1-thiol has a molecular weight of 211.37 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,6R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]propane-1-thiol is sourced from PubChem (CID 131038112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).