4-[(2-methyl-2-methylsulfonylpropyl)amino]-1,1-dioxothiolan-3-ol

C9H19NO5S2 — CID 79552365

IUPAC4-[(2-methyl-2-methylsulfonylpropyl)amino]-1,1-dioxothiolan-3-ol
SMILESCC(C)(CNC1CS(=O)(=O)CC1O)S(C)(=O)=O
InChIInChI=1S/C9H19NO5S2/c1-9(2,16(3,12)13)6-10-7-4-17(14,15)5-8(7)11/h7-8,10-11H,4-6H2,1-3H3
InChIKeyBHUJBPOXCFENFW-UHFFFAOYSA-N
MW285.39 g/mol
LogP-1.44
Rot. Bonds4

About 4-[(2-methyl-2-methylsulfonylpropyl)amino]-1,1-dioxothiolan-3-ol

4-[(2-methyl-2-methylsulfonylpropyl)amino]-1,1-dioxothiolan-3-ol (PubChem CID 79552365) has the molecular formula C9H19NO5S2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 4-[(2-methyl-2-methylsulfonylpropyl)amino]-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-[(2-methyl-2-methylsulfonylpropyl)amino]-1,1-dioxothiolan-3-ol
PubChem CID79552365
Molecular FormulaC9H19NO5S2
Molecular Weight285.39 g/mol
Exact Mass285.07
IUPAC Name4-[(2-methyl-2-methylsulfonylpropyl)amino]-1,1-dioxothiolan-3-ol
SMILESCC(C)(CNC1CS(=O)(=O)CC1O)S(C)(=O)=O
InChIInChI=1S/C9H19NO5S2/c1-9(2,16(3,12)13)6-10-7-4-17(14,15)5-8(7)11/h7-8,10-11H,4-6H2,1-3H3
InChIKeyBHUJBPOXCFENFW-UHFFFAOYSA-N
XLogP-1.44
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 5-1.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-2-methylsulfonylpropyl)amino]-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-[(2-methyl-2-methylsulfonylpropyl)amino]-1,1-dioxothiolan-3-ol (CID 79552365) is 4-[(2-methyl-2-methylsulfonylpropyl)amino]-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-[(2-methyl-2-methylsulfonylpropyl)amino]-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-[(2-methyl-2-methylsulfonylpropyl)amino]-1,1-dioxothiolan-3-ol is CC(C)(CNC1CS(=O)(=O)CC1O)S(C)(=O)=O.
What is the InChIKey of 4-[(2-methyl-2-methylsulfonylpropyl)amino]-1,1-dioxothiolan-3-ol?
The InChIKey is BHUJBPOXCFENFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO5S2/c1-9(2,16(3,12)13)6-10-7-4-17(14,15)5-8(7)11/h7-8,10-11H,4-6H2,1-3H3.
What are the key properties of 4-[(2-methyl-2-methylsulfonylpropyl)amino]-1,1-dioxothiolan-3-ol?
4-[(2-methyl-2-methylsulfonylpropyl)amino]-1,1-dioxothiolan-3-ol has a molecular weight of 285.39 g/mol, XLogP of -1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-2-methylsulfonylpropyl)amino]-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 79552365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).