3-(2-aminoethylsulfanylmethyl)hexane-2,5-dione;methane;3-[2-(methylamino)ethylsulfanylmethyl]hexane-2,5-dione;3-[2-(methylamino)ethylsulfanylmethyl]-4-oxopentanoic acid;3-methylidenehexane-2,5-dione

C37H71N3O9S3 — CID 157359882

IUPAC3-(2-aminoethylsulfanylmethyl)hexane-2,5-dione;methane;3-[2-(methylamino)ethylsulfanylmethyl]hexane-2,5-dione;3-[2-(methylamino)ethylsulfanylmethyl]-4-oxopentanoic acid;3-methylidenehexane-2,5-dione
SMILESC.C.C=C(CC(C)=O)C(C)=O.CC(=O)CC(CSCCN)C(C)=O.CNCCSCC(CC(=O)O)C(C)=O.CNCCSCC(CC(C)=O)C(C)=O
InChIInChI=1S/C10H19NO2S.C9H17NO3S.C9H17NO2S.C7H10O2.2CH4/c1-8(12)6-10(9(2)13)7-14-5-4-11-3;1-7(11)8(5-9(12)13)6-14-4-3-10-2;1-7(11)5-9(8(2)12)6-13-4-3-10;1-5(7(3)9)4-6(2)8;;/h10-11H,4-7H2,1-3H3;8,10H,3-6H2,1-2H3,(H,12,13);9H,3-6,10H2,1-2H3;1,4H2,2-3H3;2*1H4
InChIKeyBIMXTMNQHSBHTB-UHFFFAOYSA-N
MW798.19 g/mol
LogP4.99
Rot. Bonds26

About 3-(2-aminoethylsulfanylmethyl)hexane-2,5-dione;methane;3-[2-(methylamino)ethylsulfanylmethyl]hexane-2,5-dione;3-[2-(methylamino)ethylsulfanylmethyl]-4-oxopentanoic acid;3-methylidenehexane-2,5-dione

3-(2-aminoethylsulfanylmethyl)hexane-2,5-dione;methane;3-[2-(methylamino)ethylsulfanylmethyl]hexane-2,5-dione;3-[2-(methylamino)ethylsulfanylmethyl]-4-oxopentanoic acid;3-methylidenehexane-2,5-dione (PubChem CID 157359882) has the molecular formula C37H71N3O9S3 and a molecular weight of 798.19 g/mol. Its IUPAC name is 3-(2-aminoethylsulfanylmethyl)hexane-2,5-dione;methane;3-[2-(methylamino)ethylsulfanylmethyl]hexane-2,5-dione;3-[2-(methylamino)ethylsulfanylmethyl]-4-oxopentanoic acid;3-methylidenehexane-2,5-dione.

Molecular Properties

Compound Name3-(2-aminoethylsulfanylmethyl)hexane-2,5-dione;methane;3-[2-(methylamino)ethylsulfanylmethyl]hexane-2,5-dione;3-[2-(methylamino)ethylsulfanylmethyl]-4-oxopentanoic acid;3-methylidenehexane-2,5-dione
PubChem CID157359882
Molecular FormulaC37H71N3O9S3
Molecular Weight798.19 g/mol
Exact Mass797.44
IUPAC Name3-(2-aminoethylsulfanylmethyl)hexane-2,5-dione;methane;3-[2-(methylamino)ethylsulfanylmethyl]hexane-2,5-dione;3-[2-(methylamino)ethylsulfanylmethyl]-4-oxopentanoic acid;3-methylidenehexane-2,5-dione
SMILESC.C.C=C(CC(C)=O)C(C)=O.CC(=O)CC(CSCCN)C(C)=O.CNCCSCC(CC(=O)O)C(C)=O.CNCCSCC(CC(C)=O)C(C)=O
InChIInChI=1S/C10H19NO2S.C9H17NO3S.C9H17NO2S.C7H10O2.2CH4/c1-8(12)6-10(9(2)13)7-14-5-4-11-3;1-7(11)8(5-9(12)13)6-14-4-3-10-2;1-7(11)5-9(8(2)12)6-13-4-3-10;1-5(7(3)9)4-6(2)8;;/h10-11H,4-7H2,1-3H3;8,10H,3-6H2,1-2H3,(H,12,13);9H,3-6,10H2,1-2H3;1,4H2,2-3H3;2*1H4
InChIKeyBIMXTMNQHSBHTB-UHFFFAOYSA-N
XLogP4.99
TPSA206.87 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.19
LogP ≤ 54.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethylsulfanylmethyl)hexane-2,5-dione;methane;3-[2-(methylamino)ethylsulfanylmethyl]hexane-2,5-dione;3-[2-(methylamino)ethylsulfanylmethyl]-4-oxopentanoic acid;3-methylidenehexane-2,5-dione?
The IUPAC name of 3-(2-aminoethylsulfanylmethyl)hexane-2,5-dione;methane;3-[2-(methylamino)ethylsulfanylmethyl]hexane-2,5-dione;3-[2-(methylamino)ethylsulfanylmethyl]-4-oxopentanoic acid;3-methylidenehexane-2,5-dione (CID 157359882) is 3-(2-aminoethylsulfanylmethyl)hexane-2,5-dione;methane;3-[2-(methylamino)ethylsulfanylmethyl]hexane-2,5-dione;3-[2-(methylamino)ethylsulfanylmethyl]-4-oxopentanoic acid;3-methylidenehexane-2,5-dione.
What is the SMILES notation for 3-(2-aminoethylsulfanylmethyl)hexane-2,5-dione;methane;3-[2-(methylamino)ethylsulfanylmethyl]hexane-2,5-dione;3-[2-(methylamino)ethylsulfanylmethyl]-4-oxopentanoic acid;3-methylidenehexane-2,5-dione?
The canonical SMILES for 3-(2-aminoethylsulfanylmethyl)hexane-2,5-dione;methane;3-[2-(methylamino)ethylsulfanylmethyl]hexane-2,5-dione;3-[2-(methylamino)ethylsulfanylmethyl]-4-oxopentanoic acid;3-methylidenehexane-2,5-dione is C.C.C=C(CC(C)=O)C(C)=O.CC(=O)CC(CSCCN)C(C)=O.CNCCSCC(CC(=O)O)C(C)=O.CNCCSCC(CC(C)=O)C(C)=O.
What is the InChIKey of 3-(2-aminoethylsulfanylmethyl)hexane-2,5-dione;methane;3-[2-(methylamino)ethylsulfanylmethyl]hexane-2,5-dione;3-[2-(methylamino)ethylsulfanylmethyl]-4-oxopentanoic acid;3-methylidenehexane-2,5-dione?
The InChIKey is BIMXTMNQHSBHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S.C9H17NO3S.C9H17NO2S.C7H10O2.2CH4/c1-8(12)6-10(9(2)13)7-14-5-4-11-3;1-7(11)8(5-9(12)13)6-14-4-3-10-2;1-7(11)5-9(8(2)12)6-13-4-3-10;1-5(7(3)9)4-6(2)8;;/h10-11H,4-7H2,1-3H3;8,10H,3-6H2,1-2H3,(H,12,13);9H,3-6,10H2,1-2H3;1,4H2,2-3H3;2*1H4.
What are the key properties of 3-(2-aminoethylsulfanylmethyl)hexane-2,5-dione;methane;3-[2-(methylamino)ethylsulfanylmethyl]hexane-2,5-dione;3-[2-(methylamino)ethylsulfanylmethyl]-4-oxopentanoic acid;3-methylidenehexane-2,5-dione?
3-(2-aminoethylsulfanylmethyl)hexane-2,5-dione;methane;3-[2-(methylamino)ethylsulfanylmethyl]hexane-2,5-dione;3-[2-(methylamino)ethylsulfanylmethyl]-4-oxopentanoic acid;3-methylidenehexane-2,5-dione has a molecular weight of 798.19 g/mol, XLogP of 4.99, 26 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethylsulfanylmethyl)hexane-2,5-dione;methane;3-[2-(methylamino)ethylsulfanylmethyl]hexane-2,5-dione;3-[2-(methylamino)ethylsulfanylmethyl]-4-oxopentanoic acid;3-methylidenehexane-2,5-dione is sourced from PubChem (CID 157359882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).