(1S,4S)-2-thia-5-azabicyclo[2.2.1]heptane-5-carboxylic acid

C6H9NO2S — CID 126601340

IUPAC(1S,4S)-2-thia-5-azabicyclo[2.2.1]heptane-5-carboxylic acid
SMILESO=C(O)N1C[C@@H]2C[C@H]1CS2
InChIInChI=1S/C6H9NO2S/c8-6(9)7-2-5-1-4(7)3-10-5/h4-5H,1-3H2,(H,8,9)/t4-,5-/m0/s1
InChIKeyIZYPROHDMSOKMH-WHFBIAKZSA-N
MW159.21 g/mol
LogP0.85
Rot. Bonds

About (1S,4S)-2-thia-5-azabicyclo[2.2.1]heptane-5-carboxylic acid

(1S,4S)-2-thia-5-azabicyclo[2.2.1]heptane-5-carboxylic acid (PubChem CID 126601340) has the molecular formula C6H9NO2S and a molecular weight of 159.21 g/mol. Its IUPAC name is (1S,4S)-2-thia-5-azabicyclo[2.2.1]heptane-5-carboxylic acid.

Molecular Properties

Compound Name(1S,4S)-2-thia-5-azabicyclo[2.2.1]heptane-5-carboxylic acid
PubChem CID126601340
Molecular FormulaC6H9NO2S
Molecular Weight159.21 g/mol
Exact Mass159.04
IUPAC Name(1S,4S)-2-thia-5-azabicyclo[2.2.1]heptane-5-carboxylic acid
SMILESO=C(O)N1C[C@@H]2C[C@H]1CS2
InChIInChI=1S/C6H9NO2S/c8-6(9)7-2-5-1-4(7)3-10-5/h4-5H,1-3H2,(H,8,9)/t4-,5-/m0/s1
InChIKeyIZYPROHDMSOKMH-WHFBIAKZSA-N
XLogP0.85
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.21
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-dimethyl-3-oxo-3-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)propanoic acid
CID 130624267
2-methyl-2-(methylamino)-1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)propan-1-one
CID 130647497
tert-butyl 2-thia-5-azabicyclo[2.2.1]heptane-5-carboxylate
CID 16638717
N,N-diphenyl-2-thia-5-azabicyclo[2.2.1]heptane-5-carboxamide
CID 122272937
2-amino-3-methyl-1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)butan-1-one
CID 130679894
(4-chlorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 122272704
(E)-4-amino-1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)but-2-en-1-one
CID 131232833
1-phenyl-4-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)butane-1,4-dione
CID 122272636
N-methyl-2-thia-5-azabicyclo[2.2.1]heptane-5-carbothioamide
CID 130689865
(5-chlorothiophen-2-yl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 122272822
(5-chlorofuran-2-yl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 130690334
1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)butan-2-one
CID 127001286

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-2-thia-5-azabicyclo[2.2.1]heptane-5-carboxylic acid?
The IUPAC name of (1S,4S)-2-thia-5-azabicyclo[2.2.1]heptane-5-carboxylic acid (CID 126601340) is (1S,4S)-2-thia-5-azabicyclo[2.2.1]heptane-5-carboxylic acid.
What is the SMILES notation for (1S,4S)-2-thia-5-azabicyclo[2.2.1]heptane-5-carboxylic acid?
The canonical SMILES for (1S,4S)-2-thia-5-azabicyclo[2.2.1]heptane-5-carboxylic acid is O=C(O)N1C[C@@H]2C[C@H]1CS2.
What is the InChIKey of (1S,4S)-2-thia-5-azabicyclo[2.2.1]heptane-5-carboxylic acid?
The InChIKey is IZYPROHDMSOKMH-WHFBIAKZSA-N. The full InChI is InChI=1S/C6H9NO2S/c8-6(9)7-2-5-1-4(7)3-10-5/h4-5H,1-3H2,(H,8,9)/t4-,5-/m0/s1.
What are the key properties of (1S,4S)-2-thia-5-azabicyclo[2.2.1]heptane-5-carboxylic acid?
(1S,4S)-2-thia-5-azabicyclo[2.2.1]heptane-5-carboxylic acid has a molecular weight of 159.21 g/mol, XLogP of 0.85, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-thia-5-azabicyclo[2.2.1]heptane-5-carboxylic acid is sourced from PubChem (CID 126601340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).