methane;bis(3-[2-(methylamino)propylsulfanylmethyl]hexane-2,5-dione);3-[2-(methylamino)propylsulfanylmethyl]-4-oxopentanoic acid;3-methylidenehexane-2,5-dione;3-(2-methylpropylsulfanylmethyl)hexane-2,5-dione

C52H99N3O11S4 — CID 159266065

IUPACmethane;bis(3-[2-(methylamino)propylsulfanylmethyl]hexane-2,5-dione);3-[2-(methylamino)propylsulfanylmethyl]-4-oxopentanoic acid;3-methylidenehexane-2,5-dione;3-(2-methylpropylsulfanylmethyl)hexane-2,5-dione
SMILESC.C.C=C(CC(C)=O)C(C)=O.CC(=O)CC(CSCC(C)C)C(C)=O.CNC(C)CSCC(CC(=O)O)C(C)=O.CNC(C)CSCC(CC(C)=O)C(C)=O.CNC(C)CSCC(CC(C)=O)C(C)=O
InChIInChI=1S/2C11H21NO2S.C11H20O2S.C10H19NO3S.C7H10O2.2CH4/c2*1-8(12-4)6-15-7-11(10(3)14)5-9(2)13;1-8(2)6-14-7-11(10(4)13)5-9(3)12;1-7(11-3)5-15-6-9(8(2)12)4-10(13)14;1-5(7(3)9)4-6(2)8;;/h2*8,11-12H,5-7H2,1-4H3;8,11H,5-7H2,1-4H3;7,9,11H,4-6H2,1-3H3,(H,13,14);1,4H2,2-3H3;2*1H4
InChIKeyKXCRMTRBVIQJDL-UHFFFAOYSA-N
MW1070.64 g/mol
LogP8.97
Rot. Bonds34

About methane;bis(3-[2-(methylamino)propylsulfanylmethyl]hexane-2,5-dione);3-[2-(methylamino)propylsulfanylmethyl]-4-oxopentanoic acid;3-methylidenehexane-2,5-dione;3-(2-methylpropylsulfanylmethyl)hexane-2,5-dione

methane;bis(3-[2-(methylamino)propylsulfanylmethyl]hexane-2,5-dione);3-[2-(methylamino)propylsulfanylmethyl]-4-oxopentanoic acid;3-methylidenehexane-2,5-dione;3-(2-methylpropylsulfanylmethyl)hexane-2,5-dione (PubChem CID 159266065) has the molecular formula C52H99N3O11S4 and a molecular weight of 1070.64 g/mol. Its IUPAC name is methane;bis(3-[2-(methylamino)propylsulfanylmethyl]hexane-2,5-dione);3-[2-(methylamino)propylsulfanylmethyl]-4-oxopentanoic acid;3-methylidenehexane-2,5-dione;3-(2-methylpropylsulfanylmethyl)hexane-2,5-dione.

Molecular Properties

Compound Namemethane;bis(3-[2-(methylamino)propylsulfanylmethyl]hexane-2,5-dione);3-[2-(methylamino)propylsulfanylmethyl]-4-oxopentanoic acid;3-methylidenehexane-2,5-dione;3-(2-methylpropylsulfanylmethyl)hexane-2,5-dione
PubChem CID159266065
Molecular FormulaC52H99N3O11S4
Molecular Weight1070.64 g/mol
Exact Mass1069.62
IUPAC Namemethane;bis(3-[2-(methylamino)propylsulfanylmethyl]hexane-2,5-dione);3-[2-(methylamino)propylsulfanylmethyl]-4-oxopentanoic acid;3-methylidenehexane-2,5-dione;3-(2-methylpropylsulfanylmethyl)hexane-2,5-dione
SMILESC.C.C=C(CC(C)=O)C(C)=O.CC(=O)CC(CSCC(C)C)C(C)=O.CNC(C)CSCC(CC(=O)O)C(C)=O.CNC(C)CSCC(CC(C)=O)C(C)=O.CNC(C)CSCC(CC(C)=O)C(C)=O
InChIInChI=1S/2C11H21NO2S.C11H20O2S.C10H19NO3S.C7H10O2.2CH4/c2*1-8(12-4)6-15-7-11(10(3)14)5-9(2)13;1-8(2)6-14-7-11(10(4)13)5-9(3)12;1-7(11-3)5-15-6-9(8(2)12)4-10(13)14;1-5(7(3)9)4-6(2)8;;/h2*8,11-12H,5-7H2,1-4H3;8,11H,5-7H2,1-4H3;7,9,11H,4-6H2,1-3H3,(H,13,14);1,4H2,2-3H3;2*1H4
InChIKeyKXCRMTRBVIQJDL-UHFFFAOYSA-N
XLogP8.97
TPSA227.02 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds34
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001070.64
LogP ≤ 58.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methane;bis(3-[2-(methylamino)propylsulfanylmethyl]hexane-2,5-dione);3-[2-(methylamino)propylsulfanylmethyl]-4-oxopentanoic acid;3-methylidenehexane-2,5-dione;3-(2-methylpropylsulfanylmethyl)hexane-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of methane;bis(3-[2-(methylamino)propylsulfanylmethyl]hexane-2,5-dione);3-[2-(methylamino)propylsulfanylmethyl]-4-oxopentanoic acid;3-methylidenehexane-2,5-dione;3-(2-methylpropylsulfanylmethyl)hexane-2,5-dione?
The IUPAC name of methane;bis(3-[2-(methylamino)propylsulfanylmethyl]hexane-2,5-dione);3-[2-(methylamino)propylsulfanylmethyl]-4-oxopentanoic acid;3-methylidenehexane-2,5-dione;3-(2-methylpropylsulfanylmethyl)hexane-2,5-dione (CID 159266065) is methane;bis(3-[2-(methylamino)propylsulfanylmethyl]hexane-2,5-dione);3-[2-(methylamino)propylsulfanylmethyl]-4-oxopentanoic acid;3-methylidenehexane-2,5-dione;3-(2-methylpropylsulfanylmethyl)hexane-2,5-dione.
What is the SMILES notation for methane;bis(3-[2-(methylamino)propylsulfanylmethyl]hexane-2,5-dione);3-[2-(methylamino)propylsulfanylmethyl]-4-oxopentanoic acid;3-methylidenehexane-2,5-dione;3-(2-methylpropylsulfanylmethyl)hexane-2,5-dione?
The canonical SMILES for methane;bis(3-[2-(methylamino)propylsulfanylmethyl]hexane-2,5-dione);3-[2-(methylamino)propylsulfanylmethyl]-4-oxopentanoic acid;3-methylidenehexane-2,5-dione;3-(2-methylpropylsulfanylmethyl)hexane-2,5-dione is C.C.C=C(CC(C)=O)C(C)=O.CC(=O)CC(CSCC(C)C)C(C)=O.CNC(C)CSCC(CC(=O)O)C(C)=O.CNC(C)CSCC(CC(C)=O)C(C)=O.CNC(C)CSCC(CC(C)=O)C(C)=O.
What is the InChIKey of methane;bis(3-[2-(methylamino)propylsulfanylmethyl]hexane-2,5-dione);3-[2-(methylamino)propylsulfanylmethyl]-4-oxopentanoic acid;3-methylidenehexane-2,5-dione;3-(2-methylpropylsulfanylmethyl)hexane-2,5-dione?
The InChIKey is KXCRMTRBVIQJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H21NO2S.C11H20O2S.C10H19NO3S.C7H10O2.2CH4/c2*1-8(12-4)6-15-7-11(10(3)14)5-9(2)13;1-8(2)6-14-7-11(10(4)13)5-9(3)12;1-7(11-3)5-15-6-9(8(2)12)4-10(13)14;1-5(7(3)9)4-6(2)8;;/h2*8,11-12H,5-7H2,1-4H3;8,11H,5-7H2,1-4H3;7,9,11H,4-6H2,1-3H3,(H,13,14);1,4H2,2-3H3;2*1H4.
What are the key properties of methane;bis(3-[2-(methylamino)propylsulfanylmethyl]hexane-2,5-dione);3-[2-(methylamino)propylsulfanylmethyl]-4-oxopentanoic acid;3-methylidenehexane-2,5-dione;3-(2-methylpropylsulfanylmethyl)hexane-2,5-dione?
methane;bis(3-[2-(methylamino)propylsulfanylmethyl]hexane-2,5-dione);3-[2-(methylamino)propylsulfanylmethyl]-4-oxopentanoic acid;3-methylidenehexane-2,5-dione;3-(2-methylpropylsulfanylmethyl)hexane-2,5-dione has a molecular weight of 1070.64 g/mol, XLogP of 8.97, 34 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for methane;bis(3-[2-(methylamino)propylsulfanylmethyl]hexane-2,5-dione);3-[2-(methylamino)propylsulfanylmethyl]-4-oxopentanoic acid;3-methylidenehexane-2,5-dione;3-(2-methylpropylsulfanylmethyl)hexane-2,5-dione is sourced from PubChem (CID 159266065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).