[(1S,3S,4S)-3-hydroxy-4-methylsulfanylcyclopentyl]azanium;[(1R,3R,4R)-3-hydroxy-4-methylsulfanylcyclopentyl]azanium;(1S,2S,4S)-4-(methylamino)-2-methylsulfanylcyclopentan-1-ol;(1R,2R,4R)-4-(methylamino)-2-methylsulfanylcyclopentan-1-ol;dichloride

C26H58Cl2N4O4S4 — CID 160761857

IUPAC[(1S,3S,4S)-3-hydroxy-4-methylsulfanylcyclopentyl]azanium;[(1R,3R,4R)-3-hydroxy-4-methylsulfanylcyclopentyl]azanium;(1S,2S,4S)-4-(methylamino)-2-methylsulfanylcyclopentan-1-ol;(1R,2R,4R)-4-(methylamino)-2-methylsulfanylcyclopentan-1-ol;dichloride
SMILESCN[C@@H]1C[C@@H](O)[C@H](SC)C1.CN[C@@H]1C[C@H](SC)[C@@H](O)C1.CS[C@@H]1C[C@H]([NH3+])C[C@H]1O.CS[C@H]1C[C@@H]([NH3+])C[C@@H]1O.[Cl-].[Cl-]
InChIInChI=1S/2C7H15NOS.2C6H13NOS.2ClH/c2*1-8-5-3-6(9)7(4-5)10-2;2*1-9-6-3-4(7)2-5(6)8;;/h2*5-9H,3-4H2,1-2H3;2*4-6,8H,2-3,7H2,1H3;2*1H/t2*5-,6-,7-;2*4-,5-,6-;;/m1010../s1
InChIKeyYCGLBFVOZMTRID-PJHCBRAYSA-N
MW689.95 g/mol
LogP-6.10
Rot. Bonds6

About [(1S,3S,4S)-3-hydroxy-4-methylsulfanylcyclopentyl]azanium;[(1R,3R,4R)-3-hydroxy-4-methylsulfanylcyclopentyl]azanium;(1S,2S,4S)-4-(methylamino)-2-methylsulfanylcyclopentan-1-ol;(1R,2R,4R)-4-(methylamino)-2-methylsulfanylcyclopentan-1-ol;dichloride

[(1S,3S,4S)-3-hydroxy-4-methylsulfanylcyclopentyl]azanium;[(1R,3R,4R)-3-hydroxy-4-methylsulfanylcyclopentyl]azanium;(1S,2S,4S)-4-(methylamino)-2-methylsulfanylcyclopentan-1-ol;(1R,2R,4R)-4-(methylamino)-2-methylsulfanylcyclopentan-1-ol;dichloride (PubChem CID 160761857) has the molecular formula C26H58Cl2N4O4S4 and a molecular weight of 689.95 g/mol. Its IUPAC name is [(1S,3S,4S)-3-hydroxy-4-methylsulfanylcyclopentyl]azanium;[(1R,3R,4R)-3-hydroxy-4-methylsulfanylcyclopentyl]azanium;(1S,2S,4S)-4-(methylamino)-2-methylsulfanylcyclopentan-1-ol;(1R,2R,4R)-4-(methylamino)-2-methylsulfanylcyclopentan-1-ol;dichloride.

Molecular Properties

Compound Name[(1S,3S,4S)-3-hydroxy-4-methylsulfanylcyclopentyl]azanium;[(1R,3R,4R)-3-hydroxy-4-methylsulfanylcyclopentyl]azanium;(1S,2S,4S)-4-(methylamino)-2-methylsulfanylcyclopentan-1-ol;(1R,2R,4R)-4-(methylamino)-2-methylsulfanylcyclopentan-1-ol;dichloride
PubChem CID160761857
Molecular FormulaC26H58Cl2N4O4S4
Molecular Weight689.95 g/mol
Exact Mass688.27
IUPAC Name[(1S,3S,4S)-3-hydroxy-4-methylsulfanylcyclopentyl]azanium;[(1R,3R,4R)-3-hydroxy-4-methylsulfanylcyclopentyl]azanium;(1S,2S,4S)-4-(methylamino)-2-methylsulfanylcyclopentan-1-ol;(1R,2R,4R)-4-(methylamino)-2-methylsulfanylcyclopentan-1-ol;dichloride
SMILESCN[C@@H]1C[C@@H](O)[C@H](SC)C1.CN[C@@H]1C[C@H](SC)[C@@H](O)C1.CS[C@@H]1C[C@H]([NH3+])C[C@H]1O.CS[C@H]1C[C@@H]([NH3+])C[C@@H]1O.[Cl-].[Cl-]
InChIInChI=1S/2C7H15NOS.2C6H13NOS.2ClH/c2*1-8-5-3-6(9)7(4-5)10-2;2*1-9-6-3-4(7)2-5(6)8;;/h2*5-9H,3-4H2,1-2H3;2*4-6,8H,2-3,7H2,1H3;2*1H/t2*5-,6-,7-;2*4-,5-,6-;;/m1010../s1
InChIKeyYCGLBFVOZMTRID-PJHCBRAYSA-N
XLogP-6.10
TPSA160.26 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.95
LogP ≤ 5-6.10
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze [(1S,3S,4S)-3-hydroxy-4-methylsulfanylcyclopentyl]azanium;[(1R,3R,4R)-3-hydroxy-4-methylsulfanylcyclopentyl]azanium;(1S,2S,4S)-4-(methylamino)-2-methylsulfanylcyclopentan-1-ol;(1R,2R,4R)-4-(methylamino)-2-methylsulfanylcyclopentan-1-ol;dichloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4S)-3-hydroxy-4-methylsulfanylcyclopentyl]azanium;[(1R,3R,4R)-3-hydroxy-4-methylsulfanylcyclopentyl]azanium;(1S,2S,4S)-4-(methylamino)-2-methylsulfanylcyclopentan-1-ol;(1R,2R,4R)-4-(methylamino)-2-methylsulfanylcyclopentan-1-ol;dichloride?
The IUPAC name of [(1S,3S,4S)-3-hydroxy-4-methylsulfanylcyclopentyl]azanium;[(1R,3R,4R)-3-hydroxy-4-methylsulfanylcyclopentyl]azanium;(1S,2S,4S)-4-(methylamino)-2-methylsulfanylcyclopentan-1-ol;(1R,2R,4R)-4-(methylamino)-2-methylsulfanylcyclopentan-1-ol;dichloride (CID 160761857) is [(1S,3S,4S)-3-hydroxy-4-methylsulfanylcyclopentyl]azanium;[(1R,3R,4R)-3-hydroxy-4-methylsulfanylcyclopentyl]azanium;(1S,2S,4S)-4-(methylamino)-2-methylsulfanylcyclopentan-1-ol;(1R,2R,4R)-4-(methylamino)-2-methylsulfanylcyclopentan-1-ol;dichloride.
What is the SMILES notation for [(1S,3S,4S)-3-hydroxy-4-methylsulfanylcyclopentyl]azanium;[(1R,3R,4R)-3-hydroxy-4-methylsulfanylcyclopentyl]azanium;(1S,2S,4S)-4-(methylamino)-2-methylsulfanylcyclopentan-1-ol;(1R,2R,4R)-4-(methylamino)-2-methylsulfanylcyclopentan-1-ol;dichloride?
The canonical SMILES for [(1S,3S,4S)-3-hydroxy-4-methylsulfanylcyclopentyl]azanium;[(1R,3R,4R)-3-hydroxy-4-methylsulfanylcyclopentyl]azanium;(1S,2S,4S)-4-(methylamino)-2-methylsulfanylcyclopentan-1-ol;(1R,2R,4R)-4-(methylamino)-2-methylsulfanylcyclopentan-1-ol;dichloride is CN[C@@H]1C[C@@H](O)[C@H](SC)C1.CN[C@@H]1C[C@H](SC)[C@@H](O)C1.CS[C@@H]1C[C@H]([NH3+])C[C@H]1O.CS[C@H]1C[C@@H]([NH3+])C[C@@H]1O.[Cl-].[Cl-].
What is the InChIKey of [(1S,3S,4S)-3-hydroxy-4-methylsulfanylcyclopentyl]azanium;[(1R,3R,4R)-3-hydroxy-4-methylsulfanylcyclopentyl]azanium;(1S,2S,4S)-4-(methylamino)-2-methylsulfanylcyclopentan-1-ol;(1R,2R,4R)-4-(methylamino)-2-methylsulfanylcyclopentan-1-ol;dichloride?
The InChIKey is YCGLBFVOZMTRID-PJHCBRAYSA-N. The full InChI is InChI=1S/2C7H15NOS.2C6H13NOS.2ClH/c2*1-8-5-3-6(9)7(4-5)10-2;2*1-9-6-3-4(7)2-5(6)8;;/h2*5-9H,3-4H2,1-2H3;2*4-6,8H,2-3,7H2,1H3;2*1H/t2*5-,6-,7-;2*4-,5-,6-;;/m1010../s1.
What are the key properties of [(1S,3S,4S)-3-hydroxy-4-methylsulfanylcyclopentyl]azanium;[(1R,3R,4R)-3-hydroxy-4-methylsulfanylcyclopentyl]azanium;(1S,2S,4S)-4-(methylamino)-2-methylsulfanylcyclopentan-1-ol;(1R,2R,4R)-4-(methylamino)-2-methylsulfanylcyclopentan-1-ol;dichloride?
[(1S,3S,4S)-3-hydroxy-4-methylsulfanylcyclopentyl]azanium;[(1R,3R,4R)-3-hydroxy-4-methylsulfanylcyclopentyl]azanium;(1S,2S,4S)-4-(methylamino)-2-methylsulfanylcyclopentan-1-ol;(1R,2R,4R)-4-(methylamino)-2-methylsulfanylcyclopentan-1-ol;dichloride has a molecular weight of 689.95 g/mol, XLogP of -6.10, 6 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,4S)-3-hydroxy-4-methylsulfanylcyclopentyl]azanium;[(1R,3R,4R)-3-hydroxy-4-methylsulfanylcyclopentyl]azanium;(1S,2S,4S)-4-(methylamino)-2-methylsulfanylcyclopentan-1-ol;(1R,2R,4R)-4-(methylamino)-2-methylsulfanylcyclopentan-1-ol;dichloride is sourced from PubChem (CID 160761857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).