N-[(2E)-2-(methylsulfanylmethylidene)but-3-enyl]acetamide

C8H13NOS — CID 143717677

IUPACN-[(2E)-2-(methylsulfanylmethylidene)but-3-enyl]acetamide
SMILESC=C/C(=C\SC)CNC(C)=O
InChIInChI=1S/C8H13NOS/c1-4-8(6-11-3)5-9-7(2)10/h4,6H,1,5H2,2-3H3,(H,9,10)/b8-6+
InChIKeyAGZPLPJOAHNBBQ-SOFGYWHQSA-N
MW171.26 g/mol
LogP1.56
Rot. Bonds4

About N-[(2E)-2-(methylsulfanylmethylidene)but-3-enyl]acetamide

N-[(2E)-2-(methylsulfanylmethylidene)but-3-enyl]acetamide (PubChem CID 143717677) has the molecular formula C8H13NOS and a molecular weight of 171.26 g/mol. Its IUPAC name is N-[(2E)-2-(methylsulfanylmethylidene)but-3-enyl]acetamide.

Molecular Properties

Compound NameN-[(2E)-2-(methylsulfanylmethylidene)but-3-enyl]acetamide
PubChem CID143717677
Molecular FormulaC8H13NOS
Molecular Weight171.26 g/mol
Exact Mass171.07
IUPAC NameN-[(2E)-2-(methylsulfanylmethylidene)but-3-enyl]acetamide
SMILESC=C/C(=C\SC)CNC(C)=O
InChIInChI=1S/C8H13NOS/c1-4-8(6-11-3)5-9-7(2)10/h4,6H,1,5H2,2-3H3,(H,9,10)/b8-6+
InChIKeyAGZPLPJOAHNBBQ-SOFGYWHQSA-N
XLogP1.56
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.26
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-4-(methylsulfanylmethylidene)hex-5-en-2-one
CID 142115180
N-[(2E,3Z)-4-methyl-2-(2-methylprop-2-enylidene)hexa-3,5-dienyl]acetamide
CID 170190976
ethane;N-[(2E,3E)-2-ethylidene-4-formylhexa-3,5-dienyl]acetamide
CID 144553341
N-[(E)-2-[(Z)-2-(methylideneamino)ethenyl]but-2-enyl]acetamide
CID 144540768
N-(2-methylidenehexa-3,5-dienyl)acetamide
CID 123691592
(2R)-3-(acetamidomethylsulfanyl)-2-(prop-2-enoylamino)propanoic acid
CID 154389821
N-[(2E)-2-ethenylpenta-2,4-dienyl]propanamide
CID 144680343
ethane;N-[(2E)-2-ethylpenta-2,4-dienyl]acetamide
CID 142287252
N-[(E,2E)-4-cyclopropyl-5-methyl-2-prop-2-enylidenehept-3-enyl]acetamide
CID 155108403
N-[(2E)-2-ethenylpenta-2,4-dienyl]ethanethioamide
CID 143081819
bis(2-acetamidoacetic acid);copper;trihydrate
CID 57404078
2-acetamidoacetate;chromium(3+)
CID 161474806

Frequently Asked Questions

What is the IUPAC name of N-[(2E)-2-(methylsulfanylmethylidene)but-3-enyl]acetamide?
The IUPAC name of N-[(2E)-2-(methylsulfanylmethylidene)but-3-enyl]acetamide (CID 143717677) is N-[(2E)-2-(methylsulfanylmethylidene)but-3-enyl]acetamide.
What is the SMILES notation for N-[(2E)-2-(methylsulfanylmethylidene)but-3-enyl]acetamide?
The canonical SMILES for N-[(2E)-2-(methylsulfanylmethylidene)but-3-enyl]acetamide is C=C/C(=C\SC)CNC(C)=O.
What is the InChIKey of N-[(2E)-2-(methylsulfanylmethylidene)but-3-enyl]acetamide?
The InChIKey is AGZPLPJOAHNBBQ-SOFGYWHQSA-N. The full InChI is InChI=1S/C8H13NOS/c1-4-8(6-11-3)5-9-7(2)10/h4,6H,1,5H2,2-3H3,(H,9,10)/b8-6+.
What are the key properties of N-[(2E)-2-(methylsulfanylmethylidene)but-3-enyl]acetamide?
N-[(2E)-2-(methylsulfanylmethylidene)but-3-enyl]acetamide has a molecular weight of 171.26 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E)-2-(methylsulfanylmethylidene)but-3-enyl]acetamide is sourced from PubChem (CID 143717677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).