(3S)-3,5-bis(methylamino)pentan-2-one;dithiirane;(3S)-3-ethylheptane-2,6-dione

C17H34N2O3S2 — CID 161095635

IUPAC(3S)-3,5-bis(methylamino)pentan-2-one;dithiirane;(3S)-3-ethylheptane-2,6-dione
SMILESC1SS1.CC[C@@H](CCC(C)=O)C(C)=O.CNCC[C@H](NC)C(C)=O
InChIInChI=1S/C9H16O2.C7H16N2O.CH2S2/c1-4-9(8(3)11)6-5-7(2)10;1-6(10)7(9-3)4-5-8-2;1-2-3-1/h9H,4-6H2,1-3H3;7-9H,4-5H2,1-3H3;1H2/t9-;7-;/m00./s1
InChIKeyUHTGAABYBIRIIG-QOAIKHJGSA-N
MW378.60 g/mol
LogP3.08
Rot. Bonds10

About (3S)-3,5-bis(methylamino)pentan-2-one;dithiirane;(3S)-3-ethylheptane-2,6-dione

(3S)-3,5-bis(methylamino)pentan-2-one;dithiirane;(3S)-3-ethylheptane-2,6-dione (PubChem CID 161095635) has the molecular formula C17H34N2O3S2 and a molecular weight of 378.60 g/mol. Its IUPAC name is (3S)-3,5-bis(methylamino)pentan-2-one;dithiirane;(3S)-3-ethylheptane-2,6-dione.

Molecular Properties

Compound Name(3S)-3,5-bis(methylamino)pentan-2-one;dithiirane;(3S)-3-ethylheptane-2,6-dione
PubChem CID161095635
Molecular FormulaC17H34N2O3S2
Molecular Weight378.60 g/mol
Exact Mass378.20
IUPAC Name(3S)-3,5-bis(methylamino)pentan-2-one;dithiirane;(3S)-3-ethylheptane-2,6-dione
SMILESC1SS1.CC[C@@H](CCC(C)=O)C(C)=O.CNCC[C@H](NC)C(C)=O
InChIInChI=1S/C9H16O2.C7H16N2O.CH2S2/c1-4-9(8(3)11)6-5-7(2)10;1-6(10)7(9-3)4-5-8-2;1-2-3-1/h9H,4-6H2,1-3H3;7-9H,4-5H2,1-3H3;1H2/t9-;7-;/m00./s1
InChIKeyUHTGAABYBIRIIG-QOAIKHJGSA-N
XLogP3.08
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.60
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(3S)-3,5-bis(methylamino)pentan-2-one;(3S)-3-ethyl-4-oxopentanal
CID 159361137
aziridin-2-one;(3S)-3,5-bis(methylamino)pentan-2-one
CID 158944097
(3R)-3,7-bis(methylamino)heptan-2-one
CID 91227284
(5S)-5-methyl-7-(methylamino)heptan-2-one
CID 89328211
1-(2-butoxyethoxy)propan-2-one;2-ethyl-5-oxohexanoic acid;6-hydroxy-3-(methylamino)hept-6-en-2-one
CID 160681091
5-amino-3-(methylamino)pentan-2-one;methane
CID 157156675
5-(methylamino)heptan-2-one
CID 116956117
(3S)-5-hydroxy-3-(methylamino)pentan-2-one
CID 59960243
6-hydroxy-3-(methylamino)hept-6-en-2-one
CID 58339043
ethyl (2S)-2-(methylamino)-5-oxohexanoate
CID 118582584
(3S)-3-(methylamino)-5-sulfanylpentan-2-one
CID 88948174
bis(2,2-dimethylpentan-3-one);tris((3S)-3-ethyl-7-(methylamino)heptan-2-one);propane
CID 163708383

Frequently Asked Questions

What is the IUPAC name of (3S)-3,5-bis(methylamino)pentan-2-one;dithiirane;(3S)-3-ethylheptane-2,6-dione?
The IUPAC name of (3S)-3,5-bis(methylamino)pentan-2-one;dithiirane;(3S)-3-ethylheptane-2,6-dione (CID 161095635) is (3S)-3,5-bis(methylamino)pentan-2-one;dithiirane;(3S)-3-ethylheptane-2,6-dione.
What is the SMILES notation for (3S)-3,5-bis(methylamino)pentan-2-one;dithiirane;(3S)-3-ethylheptane-2,6-dione?
The canonical SMILES for (3S)-3,5-bis(methylamino)pentan-2-one;dithiirane;(3S)-3-ethylheptane-2,6-dione is C1SS1.CC[C@@H](CCC(C)=O)C(C)=O.CNCC[C@H](NC)C(C)=O.
What is the InChIKey of (3S)-3,5-bis(methylamino)pentan-2-one;dithiirane;(3S)-3-ethylheptane-2,6-dione?
The InChIKey is UHTGAABYBIRIIG-QOAIKHJGSA-N. The full InChI is InChI=1S/C9H16O2.C7H16N2O.CH2S2/c1-4-9(8(3)11)6-5-7(2)10;1-6(10)7(9-3)4-5-8-2;1-2-3-1/h9H,4-6H2,1-3H3;7-9H,4-5H2,1-3H3;1H2/t9-;7-;/m00./s1.
What are the key properties of (3S)-3,5-bis(methylamino)pentan-2-one;dithiirane;(3S)-3-ethylheptane-2,6-dione?
(3S)-3,5-bis(methylamino)pentan-2-one;dithiirane;(3S)-3-ethylheptane-2,6-dione has a molecular weight of 378.60 g/mol, XLogP of 3.08, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3,5-bis(methylamino)pentan-2-one;dithiirane;(3S)-3-ethylheptane-2,6-dione is sourced from PubChem (CID 161095635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).