N-(4-methylsulfinylbutan-2-yl)-3-sulfanylpropanamide

C8H17NO2S2 — CID 107035623

IUPACN-(4-methylsulfinylbutan-2-yl)-3-sulfanylpropanamide
SMILESCC(CCS(C)=O)NC(=O)CCS
InChIInChI=1S/C8H17NO2S2/c1-7(4-6-13(2)11)9-8(10)3-5-12/h7,12H,3-6H2,1-2H3,(H,9,10)
InChIKeyCLRGACGGSVMENM-UHFFFAOYSA-N
MW223.36 g/mol
LogP0.58
Rot. Bonds6

About N-(4-methylsulfinylbutan-2-yl)-3-sulfanylpropanamide

N-(4-methylsulfinylbutan-2-yl)-3-sulfanylpropanamide (PubChem CID 107035623) has the molecular formula C8H17NO2S2 and a molecular weight of 223.36 g/mol. Its IUPAC name is N-(4-methylsulfinylbutan-2-yl)-3-sulfanylpropanamide.

Molecular Properties

Compound NameN-(4-methylsulfinylbutan-2-yl)-3-sulfanylpropanamide
PubChem CID107035623
Molecular FormulaC8H17NO2S2
Molecular Weight223.36 g/mol
Exact Mass223.07
IUPAC NameN-(4-methylsulfinylbutan-2-yl)-3-sulfanylpropanamide
SMILESCC(CCS(C)=O)NC(=O)CCS
InChIInChI=1S/C8H17NO2S2/c1-7(4-6-13(2)11)9-8(10)3-5-12/h7,12H,3-6H2,1-2H3,(H,9,10)
InChIKeyCLRGACGGSVMENM-UHFFFAOYSA-N
XLogP0.58
TPSA46.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,3'-thiobis[N-(sec-butyl)propanamide]
CID 2931410
2,2-dimethyl-N-(1-methylsulfonylpropan-2-yl)propanamide
CID 64123102
2,2,3,3-tetrafluoro-N-(4-methylsulfinylbutan-2-yl)propanamide
CID 108059491
2,2,3,3,3-pentafluoro-N-(4-methylsulfinylbutan-2-yl)propanamide
CID 114038253
3-[3-oxo-3-(propan-2-ylamino)propyl]sulfanyl-N-propan-2-ylpropanamide
CID 300696
(2S)-2-methyl-3-methylsulfinyl-N-propylpropanamide
CID 22880882
N-butyl-3-methylsulfonylpropanamide
CID 23563473
2,2-dimethyl-N-(1-methylidene-1-oxothiolan-3-yl)propanamide
CID 58171943
N-propan-2-yl-5-propan-2-ylsulfinylpentanamide
CID 58234198
N-butan-2-yl-4-methylsulfonylbutanamide
CID 58995670
N-[(2R)-4-methylsulfinylbutan-2-yl]acetamide
CID 60093882
N-(2-methylpropyl)-3-methylsulfonylpropanamide
CID 60758373

Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfinylbutan-2-yl)-3-sulfanylpropanamide?
The IUPAC name of N-(4-methylsulfinylbutan-2-yl)-3-sulfanylpropanamide (CID 107035623) is N-(4-methylsulfinylbutan-2-yl)-3-sulfanylpropanamide.
What is the SMILES notation for N-(4-methylsulfinylbutan-2-yl)-3-sulfanylpropanamide?
The canonical SMILES for N-(4-methylsulfinylbutan-2-yl)-3-sulfanylpropanamide is CC(CCS(C)=O)NC(=O)CCS.
What is the InChIKey of N-(4-methylsulfinylbutan-2-yl)-3-sulfanylpropanamide?
The InChIKey is CLRGACGGSVMENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2S2/c1-7(4-6-13(2)11)9-8(10)3-5-12/h7,12H,3-6H2,1-2H3,(H,9,10).
What are the key properties of N-(4-methylsulfinylbutan-2-yl)-3-sulfanylpropanamide?
N-(4-methylsulfinylbutan-2-yl)-3-sulfanylpropanamide has a molecular weight of 223.36 g/mol, XLogP of 0.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfinylbutan-2-yl)-3-sulfanylpropanamide is sourced from PubChem (CID 107035623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).