2-methyl-3-(oxolan-2-ylmethylsulfonylamino)propanethioamide

C9H18N2O3S2 — CID 63247038

IUPAC2-methyl-3-(oxolan-2-ylmethylsulfonylamino)propanethioamide
SMILESCC(CNS(=O)(=O)CC1CCCO1)C(N)=S
InChIInChI=1S/C9H18N2O3S2/c1-7(9(10)15)5-11-16(12,13)6-8-3-2-4-14-8/h7-8,11H,2-6H2,1H3,(H2,10,15)
InChIKeyUVRROXASIRRVFH-UHFFFAOYSA-N
MW266.39 g/mol
LogP0.01
Rot. Bonds6

About 2-methyl-3-(oxolan-2-ylmethylsulfonylamino)propanethioamide

2-methyl-3-(oxolan-2-ylmethylsulfonylamino)propanethioamide (PubChem CID 63247038) has the molecular formula C9H18N2O3S2 and a molecular weight of 266.39 g/mol. Its IUPAC name is 2-methyl-3-(oxolan-2-ylmethylsulfonylamino)propanethioamide.

Molecular Properties

Compound Name2-methyl-3-(oxolan-2-ylmethylsulfonylamino)propanethioamide
PubChem CID63247038
Molecular FormulaC9H18N2O3S2
Molecular Weight266.39 g/mol
Exact Mass266.08
IUPAC Name2-methyl-3-(oxolan-2-ylmethylsulfonylamino)propanethioamide
SMILESCC(CNS(=O)(=O)CC1CCCO1)C(N)=S
InChIInChI=1S/C9H18N2O3S2/c1-7(9(10)15)5-11-16(12,13)6-8-3-2-4-14-8/h7-8,11H,2-6H2,1H3,(H2,10,15)
InChIKeyUVRROXASIRRVFH-UHFFFAOYSA-N
XLogP0.01
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 ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(oxolan-2-ylmethylsulfonylamino)propanethioamide?
The IUPAC name of 2-methyl-3-(oxolan-2-ylmethylsulfonylamino)propanethioamide (CID 63247038) is 2-methyl-3-(oxolan-2-ylmethylsulfonylamino)propanethioamide.
What is the SMILES notation for 2-methyl-3-(oxolan-2-ylmethylsulfonylamino)propanethioamide?
The canonical SMILES for 2-methyl-3-(oxolan-2-ylmethylsulfonylamino)propanethioamide is CC(CNS(=O)(=O)CC1CCCO1)C(N)=S.
What is the InChIKey of 2-methyl-3-(oxolan-2-ylmethylsulfonylamino)propanethioamide?
The InChIKey is UVRROXASIRRVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O3S2/c1-7(9(10)15)5-11-16(12,13)6-8-3-2-4-14-8/h7-8,11H,2-6H2,1H3,(H2,10,15).
What are the key properties of 2-methyl-3-(oxolan-2-ylmethylsulfonylamino)propanethioamide?
2-methyl-3-(oxolan-2-ylmethylsulfonylamino)propanethioamide has a molecular weight of 266.39 g/mol, XLogP of 0.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(oxolan-2-ylmethylsulfonylamino)propanethioamide is sourced from PubChem (CID 63247038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).