tert-butyl 2-(3-hydroxy-1-methyl-1-nitrosothiolan-3-yl)acetate

C11H21NO4S — CID 134442505

IUPACtert-butyl 2-(3-hydroxy-1-methyl-1-nitrosothiolan-3-yl)acetate
SMILESCC(C)(C)OC(=O)CC1(O)CCS(C)(N=O)C1
InChIInChI=1S/C11H21NO4S/c1-10(2,3)16-9(13)7-11(14)5-6-17(4,8-11)12-15/h14H,5-8H2,1-4H3
InChIKeyHGMYZGPJTYMKRR-UHFFFAOYSA-N
MW263.36 g/mol
LogP1.97
Rot. Bonds3

About tert-butyl 2-(3-hydroxy-1-methyl-1-nitrosothiolan-3-yl)acetate

tert-butyl 2-(3-hydroxy-1-methyl-1-nitrosothiolan-3-yl)acetate (PubChem CID 134442505) has the molecular formula C11H21NO4S and a molecular weight of 263.36 g/mol. Its IUPAC name is tert-butyl 2-(3-hydroxy-1-methyl-1-nitrosothiolan-3-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(3-hydroxy-1-methyl-1-nitrosothiolan-3-yl)acetate
PubChem CID134442505
Molecular FormulaC11H21NO4S
Molecular Weight263.36 g/mol
Exact Mass263.12
IUPAC Nametert-butyl 2-(3-hydroxy-1-methyl-1-nitrosothiolan-3-yl)acetate
SMILESCC(C)(C)OC(=O)CC1(O)CCS(C)(N=O)C1
InChIInChI=1S/C11H21NO4S/c1-10(2,3)16-9(13)7-11(14)5-6-17(4,8-11)12-15/h14H,5-8H2,1-4H3
InChIKeyHGMYZGPJTYMKRR-UHFFFAOYSA-N
XLogP1.97
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-hydroxy-1-methyl-1-nitrosothiolan-3-yl)acetate?
The IUPAC name of tert-butyl 2-(3-hydroxy-1-methyl-1-nitrosothiolan-3-yl)acetate (CID 134442505) is tert-butyl 2-(3-hydroxy-1-methyl-1-nitrosothiolan-3-yl)acetate.
What is the SMILES notation for tert-butyl 2-(3-hydroxy-1-methyl-1-nitrosothiolan-3-yl)acetate?
The canonical SMILES for tert-butyl 2-(3-hydroxy-1-methyl-1-nitrosothiolan-3-yl)acetate is CC(C)(C)OC(=O)CC1(O)CCS(C)(N=O)C1.
What is the InChIKey of tert-butyl 2-(3-hydroxy-1-methyl-1-nitrosothiolan-3-yl)acetate?
The InChIKey is HGMYZGPJTYMKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4S/c1-10(2,3)16-9(13)7-11(14)5-6-17(4,8-11)12-15/h14H,5-8H2,1-4H3.
What are the key properties of tert-butyl 2-(3-hydroxy-1-methyl-1-nitrosothiolan-3-yl)acetate?
tert-butyl 2-(3-hydroxy-1-methyl-1-nitrosothiolan-3-yl)acetate has a molecular weight of 263.36 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-hydroxy-1-methyl-1-nitrosothiolan-3-yl)acetate is sourced from PubChem (CID 134442505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).