4-(2-propan-2-yloxyethylsulfonylamino)butanethioamide

C9H20N2O3S2 — CID 79593867

IUPAC4-(2-propan-2-yloxyethylsulfonylamino)butanethioamide
SMILESCC(C)OCCS(=O)(=O)NCCCC(N)=S
InChIInChI=1S/C9H20N2O3S2/c1-8(2)14-6-7-16(12,13)11-5-3-4-9(10)15/h8,11H,3-7H2,1-2H3,(H2,10,15)
InChIKeyBEUJJNRRUYDYRJ-UHFFFAOYSA-N
MW268.40 g/mol
LogP0.40
Rot. Bonds9

About 4-(2-propan-2-yloxyethylsulfonylamino)butanethioamide

4-(2-propan-2-yloxyethylsulfonylamino)butanethioamide (PubChem CID 79593867) has the molecular formula C9H20N2O3S2 and a molecular weight of 268.40 g/mol. Its IUPAC name is 4-(2-propan-2-yloxyethylsulfonylamino)butanethioamide.

Molecular Properties

Compound Name4-(2-propan-2-yloxyethylsulfonylamino)butanethioamide
PubChem CID79593867
Molecular FormulaC9H20N2O3S2
Molecular Weight268.40 g/mol
Exact Mass268.09
IUPAC Name4-(2-propan-2-yloxyethylsulfonylamino)butanethioamide
SMILESCC(C)OCCS(=O)(=O)NCCCC(N)=S
InChIInChI=1S/C9H20N2O3S2/c1-8(2)14-6-7-16(12,13)11-5-3-4-9(10)15/h8,11H,3-7H2,1-2H3,(H2,10,15)
InChIKeyBEUJJNRRUYDYRJ-UHFFFAOYSA-N
XLogP0.40
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-hydroxy-4-(2-propan-2-yloxyethylsulfonylamino)butanimidamide
CID 79593807
4-(2-propan-2-yloxyethylsulfonylamino)butanoic acid
CID 79593674
5-(2-propan-2-yloxyethylsulfonylamino)pentanoic acid
CID 79594453
3-(2-propan-2-yloxyethylsulfonylamino)propanimidamide
CID 79601046
N-(3-aminobutyl)-2-propan-2-yloxyethanesulfonamide
CID 79593799
N-(5-chloropentyl)-2-propan-2-yloxyethanesulfonamide
CID 107322763
2-methyl-5-(2-propan-2-yloxyethylsulfonylamino)pentanoic acid
CID 104683008
2-hydroxy-3-(2-propan-2-yloxyethylsulfonylamino)propanamide
CID 107258283
N'-hydroxy-2-(2-propan-2-yloxyethylsulfonylamino)ethanimidamide
CID 79594323
N-[(2S)-2-hydroxypropyl]-2-propan-2-yloxyethanesulfonamide
CID 83029580
N-[3-(4-aminocyclohexyl)oxypropyl]-2-propan-2-yloxyethanesulfonamide
CID 79592869
N-(2-hydroxy-2-methylpropyl)-2-propan-2-yloxyethanesulfonamide
CID 79593878

Frequently Asked Questions

What is the IUPAC name of 4-(2-propan-2-yloxyethylsulfonylamino)butanethioamide?
The IUPAC name of 4-(2-propan-2-yloxyethylsulfonylamino)butanethioamide (CID 79593867) is 4-(2-propan-2-yloxyethylsulfonylamino)butanethioamide.
What is the SMILES notation for 4-(2-propan-2-yloxyethylsulfonylamino)butanethioamide?
The canonical SMILES for 4-(2-propan-2-yloxyethylsulfonylamino)butanethioamide is CC(C)OCCS(=O)(=O)NCCCC(N)=S.
What is the InChIKey of 4-(2-propan-2-yloxyethylsulfonylamino)butanethioamide?
The InChIKey is BEUJJNRRUYDYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O3S2/c1-8(2)14-6-7-16(12,13)11-5-3-4-9(10)15/h8,11H,3-7H2,1-2H3,(H2,10,15).
What are the key properties of 4-(2-propan-2-yloxyethylsulfonylamino)butanethioamide?
4-(2-propan-2-yloxyethylsulfonylamino)butanethioamide has a molecular weight of 268.40 g/mol, XLogP of 0.40, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-propan-2-yloxyethylsulfonylamino)butanethioamide is sourced from PubChem (CID 79593867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).