2-[bis(ethylsulfanyl)methylidene]-3-hydroxy-N-methylbutanamide

C10H19NO2S2 — CID 53260206

IUPAC2-[bis(ethylsulfanyl)methylidene]-3-hydroxy-N-methylbutanamide
SMILESCCSC(SCC)=C(C(=O)NC)C(C)O
InChIInChI=1S/C10H19NO2S2/c1-5-14-10(15-6-2)8(7(3)12)9(13)11-4/h7,12H,5-6H2,1-4H3,(H,11,13)
InChIKeyMJDXRUHKBTYUMR-UHFFFAOYSA-N
MW249.40 g/mol
LogP1.83
Rot. Bonds6

About 2-[bis(ethylsulfanyl)methylidene]-3-hydroxy-N-methylbutanamide

2-[bis(ethylsulfanyl)methylidene]-3-hydroxy-N-methylbutanamide (PubChem CID 53260206) has the molecular formula C10H19NO2S2 and a molecular weight of 249.40 g/mol. Its IUPAC name is 2-[bis(ethylsulfanyl)methylidene]-3-hydroxy-N-methylbutanamide.

Molecular Properties

Compound Name2-[bis(ethylsulfanyl)methylidene]-3-hydroxy-N-methylbutanamide
PubChem CID53260206
Molecular FormulaC10H19NO2S2
Molecular Weight249.40 g/mol
Exact Mass249.09
IUPAC Name2-[bis(ethylsulfanyl)methylidene]-3-hydroxy-N-methylbutanamide
SMILESCCSC(SCC)=C(C(=O)NC)C(C)O
InChIInChI=1S/C10H19NO2S2/c1-5-14-10(15-6-2)8(7(3)12)9(13)11-4/h7,12H,5-6H2,1-4H3,(H,11,13)
InChIKeyMJDXRUHKBTYUMR-UHFFFAOYSA-N
XLogP1.83
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[bis(ethylsulfanyl)methylidene]-3-hydroxy-N,N-dimethylbutanamide
CID 134856350
N,N'-di((113C)methyl)oxamide
CID 169438737
(2R)-N-methyl-2-propan-2-ylpentanamide
CID 126694823
triethyl-[1-(methylamino)-1-oxopropan-2-yl]azanium;yttrium
CID 158864254
(E,4R)-N,2,3,5-tetramethyl-4-(methylamino)hex-2-enamide
CID 59973721
3-amino-N-methyl-2-oxohexanamide
CID 89245081
S-ethyl (E)-2-cyano-3-(methylamino)but-2-enethioate
CID 18918107
propan-2-yl ethylsulfanylformate
CID 130241009
ethane;N-methyl-2-oxobutanamide
CID 143884065
[(1S)-1-ethylsulfanylcarbonyloxyethyl] acetate
CID 124673928
1-(1-ethylsulfanylpropan-2-yl)-3-methylurea
CID 115661079
S-ethyl 3-sulfanylbutanethioate
CID 87476653

Frequently Asked Questions

What is the IUPAC name of 2-[bis(ethylsulfanyl)methylidene]-3-hydroxy-N-methylbutanamide?
The IUPAC name of 2-[bis(ethylsulfanyl)methylidene]-3-hydroxy-N-methylbutanamide (CID 53260206) is 2-[bis(ethylsulfanyl)methylidene]-3-hydroxy-N-methylbutanamide.
What is the SMILES notation for 2-[bis(ethylsulfanyl)methylidene]-3-hydroxy-N-methylbutanamide?
The canonical SMILES for 2-[bis(ethylsulfanyl)methylidene]-3-hydroxy-N-methylbutanamide is CCSC(SCC)=C(C(=O)NC)C(C)O.
What is the InChIKey of 2-[bis(ethylsulfanyl)methylidene]-3-hydroxy-N-methylbutanamide?
The InChIKey is MJDXRUHKBTYUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S2/c1-5-14-10(15-6-2)8(7(3)12)9(13)11-4/h7,12H,5-6H2,1-4H3,(H,11,13).
What are the key properties of 2-[bis(ethylsulfanyl)methylidene]-3-hydroxy-N-methylbutanamide?
2-[bis(ethylsulfanyl)methylidene]-3-hydroxy-N-methylbutanamide has a molecular weight of 249.40 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(ethylsulfanyl)methylidene]-3-hydroxy-N-methylbutanamide is sourced from PubChem (CID 53260206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).