3-methyl-N-(2-prop-2-enylsulfanylethyl)-2-sulfanylbutanamide

C10H19NOS2 — CID 106433485

IUPAC3-methyl-N-(2-prop-2-enylsulfanylethyl)-2-sulfanylbutanamide
SMILESC=CCSCCNC(=O)C(S)C(C)C
InChIInChI=1S/C10H19NOS2/c1-4-6-14-7-5-11-10(12)9(13)8(2)3/h4,8-9,13H,1,5-7H2,2-3H3,(H,11,12)
InChIKeyWXMDXTXYDLHOBZ-UHFFFAOYSA-N
MW233.40 g/mol
LogP1.98
Rot. Bonds7

About 3-methyl-N-(2-prop-2-enylsulfanylethyl)-2-sulfanylbutanamide

3-methyl-N-(2-prop-2-enylsulfanylethyl)-2-sulfanylbutanamide (PubChem CID 106433485) has the molecular formula C10H19NOS2 and a molecular weight of 233.40 g/mol. Its IUPAC name is 3-methyl-N-(2-prop-2-enylsulfanylethyl)-2-sulfanylbutanamide.

Molecular Properties

Compound Name3-methyl-N-(2-prop-2-enylsulfanylethyl)-2-sulfanylbutanamide
PubChem CID106433485
Molecular FormulaC10H19NOS2
Molecular Weight233.40 g/mol
Exact Mass233.09
IUPAC Name3-methyl-N-(2-prop-2-enylsulfanylethyl)-2-sulfanylbutanamide
SMILESC=CCSCCNC(=O)C(S)C(C)C
InChIInChI=1S/C10H19NOS2/c1-4-6-14-7-5-11-10(12)9(13)8(2)3/h4,8-9,13H,1,5-7H2,2-3H3,(H,11,12)
InChIKeyWXMDXTXYDLHOBZ-UHFFFAOYSA-N
XLogP1.98
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.40
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(2-prop-2-enylsulfanylethyl)-2-sulfanylpropanamide
CID 106433479
2-methyl-3-oxo-3-(2-prop-2-enylsulfanylethylamino)propanoic acid
CID 106433133
3-(ethylamino)-2-methyl-N-(2-prop-2-enylsulfanylethyl)propanamide
CID 106427513
(2S,3S)-2-amino-3-methyl-N-(2-prop-2-enylsulfanylethyl)pentanamide
CID 103833010
3-methyl-5-oxo-5-(2-prop-2-enylsulfanylethylamino)pentanoic acid
CID 106426614
4-methyl-2-(2-prop-2-enylsulfanylethylcarbamoylamino)pentanoic acid
CID 113363770
2-[1-(2-prop-2-enylsulfanylethylcarbamoyl)azetidin-3-yl]propanoic acid
CID 106430852
3-[ethyl(2-prop-2-enylsulfanylethylcarbamoyl)amino]butanoic acid
CID 106430357
(E)-4-oxo-4-(2-prop-2-enylsulfanylethylamino)but-2-enoic acid
CID 106426638
1-piperidin-1-yl-2-(2-prop-2-enylsulfanylethylamino)propan-1-one
CID 106427819
2,2-dimethyl-3-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid
CID 106430622
(2R)-3-hydroxy-2-(2-prop-2-enylsulfanylethylcarbamoylamino)propanoic acid
CID 106430766

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(2-prop-2-enylsulfanylethyl)-2-sulfanylbutanamide?
The IUPAC name of 3-methyl-N-(2-prop-2-enylsulfanylethyl)-2-sulfanylbutanamide (CID 106433485) is 3-methyl-N-(2-prop-2-enylsulfanylethyl)-2-sulfanylbutanamide.
What is the SMILES notation for 3-methyl-N-(2-prop-2-enylsulfanylethyl)-2-sulfanylbutanamide?
The canonical SMILES for 3-methyl-N-(2-prop-2-enylsulfanylethyl)-2-sulfanylbutanamide is C=CCSCCNC(=O)C(S)C(C)C.
What is the InChIKey of 3-methyl-N-(2-prop-2-enylsulfanylethyl)-2-sulfanylbutanamide?
The InChIKey is WXMDXTXYDLHOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NOS2/c1-4-6-14-7-5-11-10(12)9(13)8(2)3/h4,8-9,13H,1,5-7H2,2-3H3,(H,11,12).
What are the key properties of 3-methyl-N-(2-prop-2-enylsulfanylethyl)-2-sulfanylbutanamide?
3-methyl-N-(2-prop-2-enylsulfanylethyl)-2-sulfanylbutanamide has a molecular weight of 233.40 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(2-prop-2-enylsulfanylethyl)-2-sulfanylbutanamide is sourced from PubChem (CID 106433485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).