3-[(1,1-dioxothian-4-yl)sulfonyl-ethylamino]-2-methylpropanethioamide

C11H22N2O4S3 — CID 62084238

IUPAC3-[(1,1-dioxothian-4-yl)sulfonyl-ethylamino]-2-methylpropanethioamide
SMILESCCN(CC(C)C(N)=S)S(=O)(=O)C1CCS(=O)(=O)CC1
InChIInChI=1S/C11H22N2O4S3/c1-3-13(8-9(2)11(12)18)20(16,17)10-4-6-19(14,15)7-5-10/h9-10H,3-8H2,1-2H3,(H2,12,18)
InChIKeyCBMSBUMCLQBCJA-UHFFFAOYSA-N
MW342.51 g/mol
LogP0.14
Rot. Bonds6

About 3-[(1,1-dioxothian-4-yl)sulfonyl-ethylamino]-2-methylpropanethioamide

3-[(1,1-dioxothian-4-yl)sulfonyl-ethylamino]-2-methylpropanethioamide (PubChem CID 62084238) has the molecular formula C11H22N2O4S3 and a molecular weight of 342.51 g/mol. Its IUPAC name is 3-[(1,1-dioxothian-4-yl)sulfonyl-ethylamino]-2-methylpropanethioamide.

Molecular Properties

Compound Name3-[(1,1-dioxothian-4-yl)sulfonyl-ethylamino]-2-methylpropanethioamide
PubChem CID62084238
Molecular FormulaC11H22N2O4S3
Molecular Weight342.51 g/mol
Exact Mass342.07
IUPAC Name3-[(1,1-dioxothian-4-yl)sulfonyl-ethylamino]-2-methylpropanethioamide
SMILESCCN(CC(C)C(N)=S)S(=O)(=O)C1CCS(=O)(=O)CC1
InChIInChI=1S/C11H22N2O4S3/c1-3-13(8-9(2)11(12)18)20(16,17)10-4-6-19(14,15)7-5-10/h9-10H,3-8H2,1-2H3,(H2,12,18)
InChIKeyCBMSBUMCLQBCJA-UHFFFAOYSA-N
XLogP0.14
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[(1,1-dioxothian-4-yl)sulfonyl-ethylamino]-2-methylpropanethioamide?
The IUPAC name of 3-[(1,1-dioxothian-4-yl)sulfonyl-ethylamino]-2-methylpropanethioamide (CID 62084238) is 3-[(1,1-dioxothian-4-yl)sulfonyl-ethylamino]-2-methylpropanethioamide.
What is the SMILES notation for 3-[(1,1-dioxothian-4-yl)sulfonyl-ethylamino]-2-methylpropanethioamide?
The canonical SMILES for 3-[(1,1-dioxothian-4-yl)sulfonyl-ethylamino]-2-methylpropanethioamide is CCN(CC(C)C(N)=S)S(=O)(=O)C1CCS(=O)(=O)CC1.
What is the InChIKey of 3-[(1,1-dioxothian-4-yl)sulfonyl-ethylamino]-2-methylpropanethioamide?
The InChIKey is CBMSBUMCLQBCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4S3/c1-3-13(8-9(2)11(12)18)20(16,17)10-4-6-19(14,15)7-5-10/h9-10H,3-8H2,1-2H3,(H2,12,18).
What are the key properties of 3-[(1,1-dioxothian-4-yl)sulfonyl-ethylamino]-2-methylpropanethioamide?
3-[(1,1-dioxothian-4-yl)sulfonyl-ethylamino]-2-methylpropanethioamide has a molecular weight of 342.51 g/mol, XLogP of 0.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothian-4-yl)sulfonyl-ethylamino]-2-methylpropanethioamide is sourced from PubChem (CID 62084238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).