3-(oxolan-2-ylmethylsulfonylamino)butanethioamide

C9H18N2O3S2 — CID 63246950

IUPAC3-(oxolan-2-ylmethylsulfonylamino)butanethioamide
SMILESCC(CC(N)=S)NS(=O)(=O)CC1CCCO1
InChIInChI=1S/C9H18N2O3S2/c1-7(5-9(10)15)11-16(12,13)6-8-3-2-4-14-8/h7-8,11H,2-6H2,1H3,(H2,10,15)
InChIKeyIAQUDAJZRSUVJX-UHFFFAOYSA-N
MW266.39 g/mol
LogP0.15
Rot. Bonds6

About 3-(oxolan-2-ylmethylsulfonylamino)butanethioamide

3-(oxolan-2-ylmethylsulfonylamino)butanethioamide (PubChem CID 63246950) has the molecular formula C9H18N2O3S2 and a molecular weight of 266.39 g/mol. Its IUPAC name is 3-(oxolan-2-ylmethylsulfonylamino)butanethioamide.

Molecular Properties

Compound Name3-(oxolan-2-ylmethylsulfonylamino)butanethioamide
PubChem CID63246950
Molecular FormulaC9H18N2O3S2
Molecular Weight266.39 g/mol
Exact Mass266.08
IUPAC Name3-(oxolan-2-ylmethylsulfonylamino)butanethioamide
SMILESCC(CC(N)=S)NS(=O)(=O)CC1CCCO1
InChIInChI=1S/C9H18N2O3S2/c1-7(5-9(10)15)11-16(12,13)6-8-3-2-4-14-8/h7-8,11H,2-6H2,1H3,(H2,10,15)
InChIKeyIAQUDAJZRSUVJX-UHFFFAOYSA-N
XLogP0.15
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-aminobutan-2-yl)-1-(oxolan-2-yl)methanesulfonamide
CID 63246921
N-(3-oxobutan-2-yl)-1-(oxolan-2-yl)methanesulfonamide
CID 64994230
(2R)-2-(oxolan-2-ylmethylsulfonylamino)propanoic acid
CID 78927442
1-[(2S)-oxolan-2-yl]-N-[(2R)-1-piperidin-1-ylpropan-2-yl]methanesulfonamide
CID 99827262
4-amino-4-oxo-2-(oxolan-2-ylmethylsulfonylamino)butanoic acid
CID 63246428
(2R)-3-methyl-2-(oxolan-2-ylmethylsulfonylamino)butanoic acid
CID 79011082
3-methoxy-2-(oxolan-2-ylmethylsulfonylamino)propanoic acid
CID 81076359
N-(1-amino-2,3-dimethylbutan-2-yl)-1-(oxolan-2-yl)methanesulfonamide
CID 113284015
3-[methyl-[2-(oxolan-2-yl)ethyl]amino]butanethioamide
CID 65161267
N-(3-chloro-2-methylpropyl)-1-(oxolan-2-yl)methanesulfonamide
CID 65037518
N-(1-cyanobutan-2-yl)-1-(oxolan-2-yl)methanesulfonamide
CID 55219930
N-hex-5-yn-3-yl-1-(oxolan-2-yl)methanesulfonamide
CID 115650528

Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-2-ylmethylsulfonylamino)butanethioamide?
The IUPAC name of 3-(oxolan-2-ylmethylsulfonylamino)butanethioamide (CID 63246950) is 3-(oxolan-2-ylmethylsulfonylamino)butanethioamide.
What is the SMILES notation for 3-(oxolan-2-ylmethylsulfonylamino)butanethioamide?
The canonical SMILES for 3-(oxolan-2-ylmethylsulfonylamino)butanethioamide is CC(CC(N)=S)NS(=O)(=O)CC1CCCO1.
What is the InChIKey of 3-(oxolan-2-ylmethylsulfonylamino)butanethioamide?
The InChIKey is IAQUDAJZRSUVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O3S2/c1-7(5-9(10)15)11-16(12,13)6-8-3-2-4-14-8/h7-8,11H,2-6H2,1H3,(H2,10,15).
What are the key properties of 3-(oxolan-2-ylmethylsulfonylamino)butanethioamide?
3-(oxolan-2-ylmethylsulfonylamino)butanethioamide has a molecular weight of 266.39 g/mol, XLogP of 0.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-2-ylmethylsulfonylamino)butanethioamide is sourced from PubChem (CID 63246950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).