3-methyl-N-(2-methylsulfonylethyl)-2-sulfanylbutanamide

C8H17NO3S2 — CID 107023632

IUPAC3-methyl-N-(2-methylsulfonylethyl)-2-sulfanylbutanamide
SMILESCC(C)C(S)C(=O)NCCS(C)(=O)=O
InChIInChI=1S/C8H17NO3S2/c1-6(2)7(13)8(10)9-4-5-14(3,11)12/h6-7,13H,4-5H2,1-3H3,(H,9,10)
InChIKeyQAHHTAWFPVVDDE-UHFFFAOYSA-N
MW239.36 g/mol
LogP0.10
Rot. Bonds5

About 3-methyl-N-(2-methylsulfonylethyl)-2-sulfanylbutanamide

3-methyl-N-(2-methylsulfonylethyl)-2-sulfanylbutanamide (PubChem CID 107023632) has the molecular formula C8H17NO3S2 and a molecular weight of 239.36 g/mol. Its IUPAC name is 3-methyl-N-(2-methylsulfonylethyl)-2-sulfanylbutanamide.

Molecular Properties

Compound Name3-methyl-N-(2-methylsulfonylethyl)-2-sulfanylbutanamide
PubChem CID107023632
Molecular FormulaC8H17NO3S2
Molecular Weight239.36 g/mol
Exact Mass239.06
IUPAC Name3-methyl-N-(2-methylsulfonylethyl)-2-sulfanylbutanamide
SMILESCC(C)C(S)C(=O)NCCS(C)(=O)=O
InChIInChI=1S/C8H17NO3S2/c1-6(2)7(13)8(10)9-4-5-14(3,11)12/h6-7,13H,4-5H2,1-3H3,(H,9,10)
InChIKeyQAHHTAWFPVVDDE-UHFFFAOYSA-N
XLogP0.10
TPSA63.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(ethylsulfamoyl)ethyl]-3-methyl-2-sulfanylbutanamide
CID 106340115
3-methyl-N-(2-methyl-2-methylsulfonylpropyl)-2-sulfanylbutanamide
CID 107032215
N-[2-[di(propan-2-yl)amino]ethyl]-3-methyl-2-sulfanylbutanamide
CID 107019789
azane;2-methylsulfonylethylcarbamic acid
CID 174924120
3-methyl-N-pentyl-2-sulfanylbutanamide
CID 107020320
N-(4-amino-4-oxobutyl)-3-methyl-2-sulfanylbutanamide
CID 107023481
3-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]-2-sulfanylbutanamide
CID 106040675
(2S,3S)-2-amino-3-methyl-N-(2-methylsulfonylethyl)pentanamide
CID 61179210
4-hydroxy-N-(2-methylsulfonylethyl)pentanamide
CID 79192328
1-[(2S)-butan-2-yl]-3-(2-methylsulfonylethyl)urea
CID 94941483
3-methyl-2-sulfanyl-N-(2,3,3-trimethylbutyl)butanamide
CID 107034108
N-methyl-2-(2-methylsulfonylethylamino)propanamide
CID 60918919

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(2-methylsulfonylethyl)-2-sulfanylbutanamide?
The IUPAC name of 3-methyl-N-(2-methylsulfonylethyl)-2-sulfanylbutanamide (CID 107023632) is 3-methyl-N-(2-methylsulfonylethyl)-2-sulfanylbutanamide.
What is the SMILES notation for 3-methyl-N-(2-methylsulfonylethyl)-2-sulfanylbutanamide?
The canonical SMILES for 3-methyl-N-(2-methylsulfonylethyl)-2-sulfanylbutanamide is CC(C)C(S)C(=O)NCCS(C)(=O)=O.
What is the InChIKey of 3-methyl-N-(2-methylsulfonylethyl)-2-sulfanylbutanamide?
The InChIKey is QAHHTAWFPVVDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3S2/c1-6(2)7(13)8(10)9-4-5-14(3,11)12/h6-7,13H,4-5H2,1-3H3,(H,9,10).
What are the key properties of 3-methyl-N-(2-methylsulfonylethyl)-2-sulfanylbutanamide?
3-methyl-N-(2-methylsulfonylethyl)-2-sulfanylbutanamide has a molecular weight of 239.36 g/mol, XLogP of 0.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(2-methylsulfonylethyl)-2-sulfanylbutanamide is sourced from PubChem (CID 107023632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).