3-[(1R,2R)-2-(1,3-thiazol-3-ium-3-yl)cyclohexyl]-1,3-thiazol-3-ium

C12H16N2S2+2 — CID 11733890

IUPAC3-[(1R,2R)-2-(1,3-thiazol-3-ium-3-yl)cyclohexyl]-1,3-thiazol-3-ium
SMILESc1c[n+]([C@@H]2CCCC[C@H]2[n+]2ccsc2)cs1
InChIInChI=1S/C12H16N2S2/c1-2-4-12(14-6-8-16-10-14)11(3-1)13-5-7-15-9-13/h5-12H,1-4H2/q+2/t11-,12-/m1/s1
InChIKeyFMNPAYXQLPLJHB-VXGBXAGGSA-N
MW252.41 g/mol
LogP2.74
Rot. Bonds2

About 3-[(1R,2R)-2-(1,3-thiazol-3-ium-3-yl)cyclohexyl]-1,3-thiazol-3-ium

3-[(1R,2R)-2-(1,3-thiazol-3-ium-3-yl)cyclohexyl]-1,3-thiazol-3-ium (PubChem CID 11733890) has the molecular formula C12H16N2S2+2 and a molecular weight of 252.41 g/mol. Its IUPAC name is 3-[(1R,2R)-2-(1,3-thiazol-3-ium-3-yl)cyclohexyl]-1,3-thiazol-3-ium.

Molecular Properties

Compound Name3-[(1R,2R)-2-(1,3-thiazol-3-ium-3-yl)cyclohexyl]-1,3-thiazol-3-ium
PubChem CID11733890
Molecular FormulaC12H16N2S2+2
Molecular Weight252.41 g/mol
Exact Mass252.07
IUPAC Name3-[(1R,2R)-2-(1,3-thiazol-3-ium-3-yl)cyclohexyl]-1,3-thiazol-3-ium
SMILESc1c[n+]([C@@H]2CCCC[C@H]2[n+]2ccsc2)cs1
InChIInChI=1S/C12H16N2S2/c1-2-4-12(14-6-8-16-10-14)11(3-1)13-5-7-15-9-13/h5-12H,1-4H2/q+2/t11-,12-/m1/s1
InChIKeyFMNPAYXQLPLJHB-VXGBXAGGSA-N
XLogP2.74
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.41
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2R)-2-(1,3-thiazol-3-ium-3-yl)cyclohexyl]-1,3-thiazol-3-ium?
The IUPAC name of 3-[(1R,2R)-2-(1,3-thiazol-3-ium-3-yl)cyclohexyl]-1,3-thiazol-3-ium (CID 11733890) is 3-[(1R,2R)-2-(1,3-thiazol-3-ium-3-yl)cyclohexyl]-1,3-thiazol-3-ium.
What is the SMILES notation for 3-[(1R,2R)-2-(1,3-thiazol-3-ium-3-yl)cyclohexyl]-1,3-thiazol-3-ium?
The canonical SMILES for 3-[(1R,2R)-2-(1,3-thiazol-3-ium-3-yl)cyclohexyl]-1,3-thiazol-3-ium is c1c[n+]([C@@H]2CCCC[C@H]2[n+]2ccsc2)cs1.
What is the InChIKey of 3-[(1R,2R)-2-(1,3-thiazol-3-ium-3-yl)cyclohexyl]-1,3-thiazol-3-ium?
The InChIKey is FMNPAYXQLPLJHB-VXGBXAGGSA-N. The full InChI is InChI=1S/C12H16N2S2/c1-2-4-12(14-6-8-16-10-14)11(3-1)13-5-7-15-9-13/h5-12H,1-4H2/q+2/t11-,12-/m1/s1.
What are the key properties of 3-[(1R,2R)-2-(1,3-thiazol-3-ium-3-yl)cyclohexyl]-1,3-thiazol-3-ium?
3-[(1R,2R)-2-(1,3-thiazol-3-ium-3-yl)cyclohexyl]-1,3-thiazol-3-ium has a molecular weight of 252.41 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2R)-2-(1,3-thiazol-3-ium-3-yl)cyclohexyl]-1,3-thiazol-3-ium is sourced from PubChem (CID 11733890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).