1-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]propane-2-thiol

C11H21NS — CID 146618098

IUPAC1-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]propane-2-thiol
SMILESCC(S)CC1C[C@H]2CC[C@@H](C1)N2C
InChIInChI=1S/C11H21NS/c1-8(13)5-9-6-10-3-4-11(7-9)12(10)2/h8-11,13H,3-7H2,1-2H3/t8?,9?,10-,11+
InChIKeyQQKGXSGGHXPKFN-HWACXVBKSA-N
MW199.36 g/mol
LogP2.57
Rot. Bonds2

About 1-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]propane-2-thiol

1-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]propane-2-thiol (PubChem CID 146618098) has the molecular formula C11H21NS and a molecular weight of 199.36 g/mol. Its IUPAC name is 1-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]propane-2-thiol.

Molecular Properties

Compound Name1-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]propane-2-thiol
PubChem CID146618098
Molecular FormulaC11H21NS
Molecular Weight199.36 g/mol
Exact Mass199.14
IUPAC Name1-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]propane-2-thiol
SMILESCC(S)CC1C[C@H]2CC[C@@H](C1)N2C
InChIInChI=1S/C11H21NS/c1-8(13)5-9-6-10-3-4-11(7-9)12(10)2/h8-11,13H,3-7H2,1-2H3/t8?,9?,10-,11+
InChIKeyQQKGXSGGHXPKFN-HWACXVBKSA-N
XLogP2.57
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.36
LogP ≤ 52.57
H-Bond Donors ≤ 51
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-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]propane-2-thiol?
The IUPAC name of 1-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]propane-2-thiol (CID 146618098) is 1-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]propane-2-thiol.
What is the SMILES notation for 1-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]propane-2-thiol?
The canonical SMILES for 1-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]propane-2-thiol is CC(S)CC1C[C@H]2CC[C@@H](C1)N2C.
What is the InChIKey of 1-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]propane-2-thiol?
The InChIKey is QQKGXSGGHXPKFN-HWACXVBKSA-N. The full InChI is InChI=1S/C11H21NS/c1-8(13)5-9-6-10-3-4-11(7-9)12(10)2/h8-11,13H,3-7H2,1-2H3/t8?,9?,10-,11+.
What are the key properties of 1-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]propane-2-thiol?
1-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]propane-2-thiol has a molecular weight of 199.36 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]propane-2-thiol is sourced from PubChem (CID 146618098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).