methane;1-(2-methylpropylsulfonyl)azetidine;2-methylpropylsulfonylcyclopropane;2-(2-methylpropylsulfonyl)pyridine;2-(2-methylpropylsulfonyl)thiophene

C36H74N2O8S5 — CID 161228335

IUPACmethane;1-(2-methylpropylsulfonyl)azetidine;2-methylpropylsulfonylcyclopropane;2-(2-methylpropylsulfonyl)pyridine;2-(2-methylpropylsulfonyl)thiophene
SMILESC.C.C.C.C.CC(C)CS(=O)(=O)C1CC1.CC(C)CS(=O)(=O)N1CCC1.CC(C)CS(=O)(=O)c1ccccn1.CC(C)CS(=O)(=O)c1cccs1
InChIInChI=1S/C9H13NO2S.C8H12O2S2.C7H15NO2S.C7H14O2S.5CH4/c1-8(2)7-13(11,12)9-5-3-4-6-10-9;1-7(2)6-12(9,10)8-4-3-5-11-8;1-7(2)6-11(9,10)8-4-3-5-8;1-6(2)5-10(8,9)7-3-4-7;;;;;/h3-6,8H,7H2,1-2H3;3-5,7H,6H2,1-2H3;7H,3-6H2,1-2H3;6-7H,3-5H2,1-2H3;5*1H4
InChIKeyUYKNGXCQLHXHGR-UHFFFAOYSA-N
MW823.33 g/mol
LogP8.77
Rot. Bonds12

About methane;1-(2-methylpropylsulfonyl)azetidine;2-methylpropylsulfonylcyclopropane;2-(2-methylpropylsulfonyl)pyridine;2-(2-methylpropylsulfonyl)thiophene

methane;1-(2-methylpropylsulfonyl)azetidine;2-methylpropylsulfonylcyclopropane;2-(2-methylpropylsulfonyl)pyridine;2-(2-methylpropylsulfonyl)thiophene (PubChem CID 161228335) has the molecular formula C36H74N2O8S5 and a molecular weight of 823.33 g/mol. Its IUPAC name is methane;1-(2-methylpropylsulfonyl)azetidine;2-methylpropylsulfonylcyclopropane;2-(2-methylpropylsulfonyl)pyridine;2-(2-methylpropylsulfonyl)thiophene.

Molecular Properties

Compound Namemethane;1-(2-methylpropylsulfonyl)azetidine;2-methylpropylsulfonylcyclopropane;2-(2-methylpropylsulfonyl)pyridine;2-(2-methylpropylsulfonyl)thiophene
PubChem CID161228335
Molecular FormulaC36H74N2O8S5
Molecular Weight823.33 g/mol
Exact Mass822.40
IUPAC Namemethane;1-(2-methylpropylsulfonyl)azetidine;2-methylpropylsulfonylcyclopropane;2-(2-methylpropylsulfonyl)pyridine;2-(2-methylpropylsulfonyl)thiophene
SMILESC.C.C.C.C.CC(C)CS(=O)(=O)C1CC1.CC(C)CS(=O)(=O)N1CCC1.CC(C)CS(=O)(=O)c1ccccn1.CC(C)CS(=O)(=O)c1cccs1
InChIInChI=1S/C9H13NO2S.C8H12O2S2.C7H15NO2S.C7H14O2S.5CH4/c1-8(2)7-13(11,12)9-5-3-4-6-10-9;1-7(2)6-12(9,10)8-4-3-5-11-8;1-7(2)6-11(9,10)8-4-3-5-8;1-6(2)5-10(8,9)7-3-4-7;;;;;/h3-6,8H,7H2,1-2H3;3-5,7H,6H2,1-2H3;7H,3-6H2,1-2H3;6-7H,3-5H2,1-2H3;5*1H4
InChIKeyUYKNGXCQLHXHGR-UHFFFAOYSA-N
XLogP8.77
TPSA152.69 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.33
LogP ≤ 58.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

1-pyridin-2-yl-2-thiophen-2-ylsulfonylethanamine
CID 82359917
[4-(2-methylpropylsulfonyl)piperidin-1-yl]-pyridin-2-ylmethanone
CID 90589965
(2-methoxy-3-pyridinyl)-[4-(2-methylpropylsulfonyl)piperidin-1-yl]methanone
CID 90590146
4-(2-methylpropylsulfonyl)-7-thiophen-2-yl-1,4-thiazepane 1,1-dioxide
CID 121191766
2-methylpropylsulfonylcyclopropane
CID 58333627
2-[(2R)-2-ethyl-4-methylpentyl]sulfonylpyridine
CID 102521515
[4-(2-cyclopropylpropylsulfonyl)piperazin-1-yl]-pyridin-2-ylmethanone
CID 146149234
2-[[2-[(3S)-1-thiophen-2-ylsulfonylpiperidin-3-yl]imidazol-1-yl]methyl]pyridine
CID 97277241
2-[(2R)-2-methylheptyl]sulfonylpyridine
CID 102521509
(2S)-N-butyl-N-(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)-4-methyl-2-[(2-thiophen-2-ylacetyl)amino]pentanamide
CID 69310605
1-(5-ethylthiophen-2-yl)sulfonyl-4-(2-methylpropylsulfonyl)piperidine
CID 90590289
(3S)-1-pyridin-2-ylsulfonylpiperidin-3-amine
CID 86331837

Frequently Asked Questions

What is the IUPAC name of methane;1-(2-methylpropylsulfonyl)azetidine;2-methylpropylsulfonylcyclopropane;2-(2-methylpropylsulfonyl)pyridine;2-(2-methylpropylsulfonyl)thiophene?
The IUPAC name of methane;1-(2-methylpropylsulfonyl)azetidine;2-methylpropylsulfonylcyclopropane;2-(2-methylpropylsulfonyl)pyridine;2-(2-methylpropylsulfonyl)thiophene (CID 161228335) is methane;1-(2-methylpropylsulfonyl)azetidine;2-methylpropylsulfonylcyclopropane;2-(2-methylpropylsulfonyl)pyridine;2-(2-methylpropylsulfonyl)thiophene.
What is the SMILES notation for methane;1-(2-methylpropylsulfonyl)azetidine;2-methylpropylsulfonylcyclopropane;2-(2-methylpropylsulfonyl)pyridine;2-(2-methylpropylsulfonyl)thiophene?
The canonical SMILES for methane;1-(2-methylpropylsulfonyl)azetidine;2-methylpropylsulfonylcyclopropane;2-(2-methylpropylsulfonyl)pyridine;2-(2-methylpropylsulfonyl)thiophene is C.C.C.C.C.CC(C)CS(=O)(=O)C1CC1.CC(C)CS(=O)(=O)N1CCC1.CC(C)CS(=O)(=O)c1ccccn1.CC(C)CS(=O)(=O)c1cccs1.
What is the InChIKey of methane;1-(2-methylpropylsulfonyl)azetidine;2-methylpropylsulfonylcyclopropane;2-(2-methylpropylsulfonyl)pyridine;2-(2-methylpropylsulfonyl)thiophene?
The InChIKey is UYKNGXCQLHXHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S.C8H12O2S2.C7H15NO2S.C7H14O2S.5CH4/c1-8(2)7-13(11,12)9-5-3-4-6-10-9;1-7(2)6-12(9,10)8-4-3-5-11-8;1-7(2)6-11(9,10)8-4-3-5-8;1-6(2)5-10(8,9)7-3-4-7;;;;;/h3-6,8H,7H2,1-2H3;3-5,7H,6H2,1-2H3;7H,3-6H2,1-2H3;6-7H,3-5H2,1-2H3;5*1H4.
What are the key properties of methane;1-(2-methylpropylsulfonyl)azetidine;2-methylpropylsulfonylcyclopropane;2-(2-methylpropylsulfonyl)pyridine;2-(2-methylpropylsulfonyl)thiophene?
methane;1-(2-methylpropylsulfonyl)azetidine;2-methylpropylsulfonylcyclopropane;2-(2-methylpropylsulfonyl)pyridine;2-(2-methylpropylsulfonyl)thiophene has a molecular weight of 823.33 g/mol, XLogP of 8.77, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methane;1-(2-methylpropylsulfonyl)azetidine;2-methylpropylsulfonylcyclopropane;2-(2-methylpropylsulfonyl)pyridine;2-(2-methylpropylsulfonyl)thiophene is sourced from PubChem (CID 161228335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).