1,2,4-tris[2-[methyl(oxido)sulfamoyl]sulfanylethyl]cyclohexane

C15H30N3O9S6-3 — CID 163445574

IUPAC1,2,4-tris[2-[methyl(oxido)sulfamoyl]sulfanylethyl]cyclohexane
SMILESCN([O-])S(=O)(=O)SCCC1CCC(CCSS(=O)(=O)N(C)[O-])C(CCSS(=O)(=O)N(C)[O-])C1
InChIInChI=1S/C15H30N3O9S6/c1-16(19)31(22,23)28-9-6-13-4-5-14(7-10-29-32(24,25)17(2)20)15(12-13)8-11-30-33(26,27)18(3)21/h13-15H,4-12H2,1-3H3/q-3
InChIKeyAKPIOJOGFAANHO-UHFFFAOYSA-N
MW588.82 g/mol
LogP2.41
Rot. Bonds15

About 1,2,4-tris[2-[methyl(oxido)sulfamoyl]sulfanylethyl]cyclohexane

1,2,4-tris[2-[methyl(oxido)sulfamoyl]sulfanylethyl]cyclohexane (PubChem CID 163445574) has the molecular formula C15H30N3O9S6-3 and a molecular weight of 588.82 g/mol. Its IUPAC name is 1,2,4-tris[2-[methyl(oxido)sulfamoyl]sulfanylethyl]cyclohexane.

Molecular Properties

Compound Name1,2,4-tris[2-[methyl(oxido)sulfamoyl]sulfanylethyl]cyclohexane
PubChem CID163445574
Molecular FormulaC15H30N3O9S6-3
Molecular Weight588.82 g/mol
Exact Mass588.03
IUPAC Name1,2,4-tris[2-[methyl(oxido)sulfamoyl]sulfanylethyl]cyclohexane
SMILESCN([O-])S(=O)(=O)SCCC1CCC(CCSS(=O)(=O)N(C)[O-])C(CCSS(=O)(=O)N(C)[O-])C1
InChIInChI=1S/C15H30N3O9S6/c1-16(19)31(22,23)28-9-6-13-4-5-14(7-10-29-32(24,25)17(2)20)15(12-13)8-11-30-33(26,27)18(3)21/h13-15H,4-12H2,1-3H3/q-3
InChIKeyAKPIOJOGFAANHO-UHFFFAOYSA-N
XLogP2.41
TPSA181.32 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.82
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3,4-bis(2-sulfanylethyl)cyclohexyl]ethanethiol
CID 20502921
2-[3,4-bis(2-aminoethyl)cyclohexyl]ethanamine
CID 54261577
triethoxy-[3-[2-[2-(2-triethoxysilylethyl)-5-[2-(3-triethoxysilylpropyldisulfanyl)ethyl]cyclohexyl]ethyldisulfanyl]propyl]silane
CID 87112069
S-[2-[2-(2-acetylsulfanylethyl)-4-(2-triethoxysilylethyl)cyclohexyl]ethyl] ethanethioate
CID 88876874
S-[2-[2-(2-acetylsulfanylethyl)-4-(2-dipropoxysilylethyl)cyclohexyl]ethyl] ethanethioate
CID 123225307
2-butyl-4-ethyl-1-propylcyclohexane
CID 123402768
2-methylsulfanylethylcyclopropane
CID 23403340
N-[[4-ethyl-2-(2-ethylsulfonylethyl)cyclohexyl]methyl]ethanamine
CID 106735597
[2-(2-methylbutylsulfonyl)-4-propylcyclohexyl]methanamine
CID 107767179
(4-propyl-2-propylsulfanylcyclohexyl)methanamine
CID 43530082
triethoxy-[3-[2-[5-(2-triethoxysilylethyl)-2-[2-[2-[4-(2-triethoxysilylethyl)-2-[2-(3-triethoxysilylpropyltetrasulfanyl)ethyl]cyclohexyl]ethyltrisulfanyl]ethyl]cyclohexyl]ethyltetrasulfanyl]propyl]silane
CID 87139969
triethoxy-[3-[2-[4-(2-triethoxysilylethyl)-2-[2-(3-triethoxysilylpropylpentasulfanyl)ethyl]cyclohexyl]ethylpentasulfanyl]propyl]silane
CID 87112047

Frequently Asked Questions

What is the IUPAC name of 1,2,4-tris[2-[methyl(oxido)sulfamoyl]sulfanylethyl]cyclohexane?
The IUPAC name of 1,2,4-tris[2-[methyl(oxido)sulfamoyl]sulfanylethyl]cyclohexane (CID 163445574) is 1,2,4-tris[2-[methyl(oxido)sulfamoyl]sulfanylethyl]cyclohexane.
What is the SMILES notation for 1,2,4-tris[2-[methyl(oxido)sulfamoyl]sulfanylethyl]cyclohexane?
The canonical SMILES for 1,2,4-tris[2-[methyl(oxido)sulfamoyl]sulfanylethyl]cyclohexane is CN([O-])S(=O)(=O)SCCC1CCC(CCSS(=O)(=O)N(C)[O-])C(CCSS(=O)(=O)N(C)[O-])C1.
What is the InChIKey of 1,2,4-tris[2-[methyl(oxido)sulfamoyl]sulfanylethyl]cyclohexane?
The InChIKey is AKPIOJOGFAANHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N3O9S6/c1-16(19)31(22,23)28-9-6-13-4-5-14(7-10-29-32(24,25)17(2)20)15(12-13)8-11-30-33(26,27)18(3)21/h13-15H,4-12H2,1-3H3/q-3.
What are the key properties of 1,2,4-tris[2-[methyl(oxido)sulfamoyl]sulfanylethyl]cyclohexane?
1,2,4-tris[2-[methyl(oxido)sulfamoyl]sulfanylethyl]cyclohexane has a molecular weight of 588.82 g/mol, XLogP of 2.41, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-tris[2-[methyl(oxido)sulfamoyl]sulfanylethyl]cyclohexane is sourced from PubChem (CID 163445574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).