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

2-chloro-N-(4-methylsulfinylbutan-2-yl)acetamide
CID 115879988
2,2,3,3,3-pentafluoro-N-(4-methylsulfinylbutan-2-yl)propanamide
CID 114038253
1-ethyl-3-(4-methylsulfinylbutan-2-yl)thiourea
CID 116510263
3-(4-methylsulfinylbutan-2-ylcarbamoyl)cyclohexane-1-carboxylic acid
CID 113493690
1-[2-(4-methylsulfinylbutan-2-ylamino)-2-oxoethyl]pyrrole-2-carboxylic acid
CID 113493694
1-cyclohexyl-3-(4-methylsulfinylbutan-2-yl)urea
CID 115698103
2,4-diamino-N-(4-methylsulfinylbutan-2-yl)benzamide
CID 113493375
2-(1H-indol-3-yl)-N-(4-methylsulfinylbutan-2-yl)acetamide
CID 115667804
N-(4-methylsulfinylbutan-2-yl)methanesulfonamide
CID 115669267
(2S)-2-(hydroxyamino)-4-methylsulfinylbutanoic acid
CID 172552891
4-methylsulfinyl-N-propylbutan-2-amine
CID 64657042
N-(4-methylsulfinylbutan-2-yl)-2-piperazin-1-ylpropanamide
CID 113493593

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).