2-[(2-methyloxolan-3-yl)methylsulfamoyl]butanethioamide

C10H20N2O3S2 — CID 114105822

IUPAC2-[(2-methyloxolan-3-yl)methylsulfamoyl]butanethioamide
SMILESCCC(C(N)=S)S(=O)(=O)NCC1CCOC1C
InChIInChI=1S/C10H20N2O3S2/c1-3-9(10(11)16)17(13,14)12-6-8-4-5-15-7(8)2/h7-9,12H,3-6H2,1-2H3,(H2,11,16)
InChIKeySZHSAUHEXOEFNM-UHFFFAOYSA-N
MW280.41 g/mol
LogP0.40
Rot. Bonds6

About 2-[(2-methyloxolan-3-yl)methylsulfamoyl]butanethioamide

2-[(2-methyloxolan-3-yl)methylsulfamoyl]butanethioamide (PubChem CID 114105822) has the molecular formula C10H20N2O3S2 and a molecular weight of 280.41 g/mol. Its IUPAC name is 2-[(2-methyloxolan-3-yl)methylsulfamoyl]butanethioamide.

Molecular Properties

Compound Name2-[(2-methyloxolan-3-yl)methylsulfamoyl]butanethioamide
PubChem CID114105822
Molecular FormulaC10H20N2O3S2
Molecular Weight280.41 g/mol
Exact Mass280.09
IUPAC Name2-[(2-methyloxolan-3-yl)methylsulfamoyl]butanethioamide
SMILESCCC(C(N)=S)S(=O)(=O)NCC1CCOC1C
InChIInChI=1S/C10H20N2O3S2/c1-3-9(10(11)16)17(13,14)12-6-8-4-5-15-7(8)2/h7-9,12H,3-6H2,1-2H3,(H2,11,16)
InChIKeySZHSAUHEXOEFNM-UHFFFAOYSA-N
XLogP0.40
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 50.40
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-[3-(aminomethyl)pentan-3-yl]-1-(oxolan-2-yl)methanesulfonamide
CID 63246420
3-(Oxolan-2-ylmethylsulfonylamino)butanethioamide
CID 63246950
4-(Oxolan-2-ylmethylsulfonylamino)butanethioamide
CID 63247036
2-Methyl-3-(oxolan-2-ylmethylsulfonylamino)propanethioamide
CID 63247038
2-(Oxolan-2-ylmethylsulfonylamino)butanethioamide
CID 63247335
2-Ethyl-2-(oxolan-2-ylmethylsulfonylamino)butanethioamide
CID 63247424
N-(2-amino-3-methylbutyl)-1-(oxolan-2-yl)methanesulfonamide
CID 64174868
N-(1-amino-3-methylbutan-2-yl)-1-(oxolan-2-yl)methanesulfonamide
CID 64419253
3-Methyl-2-(oxolan-2-ylmethylsulfonylamino)butanethioamide
CID 64419446
5-(Oxolan-2-ylmethylsulfonylamino)pentanethioamide
CID 64420152
2-(Oxolan-3-ylmethylsulfamoyl)butanethioamide
CID 65566884
2-(Oxolan-3-ylmethylsulfamoyl)propanethioamide
CID 65566885

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyloxolan-3-yl)methylsulfamoyl]butanethioamide?
The IUPAC name of 2-[(2-methyloxolan-3-yl)methylsulfamoyl]butanethioamide (CID 114105822) is 2-[(2-methyloxolan-3-yl)methylsulfamoyl]butanethioamide.
What is the SMILES notation for 2-[(2-methyloxolan-3-yl)methylsulfamoyl]butanethioamide?
The canonical SMILES for 2-[(2-methyloxolan-3-yl)methylsulfamoyl]butanethioamide is CCC(C(N)=S)S(=O)(=O)NCC1CCOC1C.
What is the InChIKey of 2-[(2-methyloxolan-3-yl)methylsulfamoyl]butanethioamide?
The InChIKey is SZHSAUHEXOEFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O3S2/c1-3-9(10(11)16)17(13,14)12-6-8-4-5-15-7(8)2/h7-9,12H,3-6H2,1-2H3,(H2,11,16).
What are the key properties of 2-[(2-methyloxolan-3-yl)methylsulfamoyl]butanethioamide?
2-[(2-methyloxolan-3-yl)methylsulfamoyl]butanethioamide has a molecular weight of 280.41 g/mol, XLogP of 0.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyloxolan-3-yl)methylsulfamoyl]butanethioamide is sourced from PubChem (CID 114105822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).