methyl 2-(3-chlorosulfanyl-2-oxopyrrolidin-1-yl)acetate

C7H10ClNO3S — CID 145117725

IUPACmethyl 2-(3-chlorosulfanyl-2-oxopyrrolidin-1-yl)acetate
SMILESCOC(=O)CN1CCC(SCl)C1=O
InChIInChI=1S/C7H10ClNO3S/c1-12-6(10)4-9-3-2-5(13-8)7(9)11/h5H,2-4H2,1H3
InChIKeyNQPIHDAHVTWTDH-UHFFFAOYSA-N
MW223.68 g/mol
LogP0.65
Rot. Bonds3

About methyl 2-(3-chlorosulfanyl-2-oxopyrrolidin-1-yl)acetate

methyl 2-(3-chlorosulfanyl-2-oxopyrrolidin-1-yl)acetate (PubChem CID 145117725) has the molecular formula C7H10ClNO3S and a molecular weight of 223.68 g/mol. Its IUPAC name is methyl 2-(3-chlorosulfanyl-2-oxopyrrolidin-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-chlorosulfanyl-2-oxopyrrolidin-1-yl)acetate
PubChem CID145117725
Molecular FormulaC7H10ClNO3S
Molecular Weight223.68 g/mol
Exact Mass223.01
IUPAC Namemethyl 2-(3-chlorosulfanyl-2-oxopyrrolidin-1-yl)acetate
SMILESCOC(=O)CN1CCC(SCl)C1=O
InChIInChI=1S/C7H10ClNO3S/c1-12-6(10)4-9-3-2-5(13-8)7(9)11/h5H,2-4H2,1H3
InChIKeyNQPIHDAHVTWTDH-UHFFFAOYSA-N
XLogP0.65
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.68
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-chlorosulfanyl-2-oxopyrrolidin-1-yl)acetate?
The IUPAC name of methyl 2-(3-chlorosulfanyl-2-oxopyrrolidin-1-yl)acetate (CID 145117725) is methyl 2-(3-chlorosulfanyl-2-oxopyrrolidin-1-yl)acetate.
What is the SMILES notation for methyl 2-(3-chlorosulfanyl-2-oxopyrrolidin-1-yl)acetate?
The canonical SMILES for methyl 2-(3-chlorosulfanyl-2-oxopyrrolidin-1-yl)acetate is COC(=O)CN1CCC(SCl)C1=O.
What is the InChIKey of methyl 2-(3-chlorosulfanyl-2-oxopyrrolidin-1-yl)acetate?
The InChIKey is NQPIHDAHVTWTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClNO3S/c1-12-6(10)4-9-3-2-5(13-8)7(9)11/h5H,2-4H2,1H3.
What are the key properties of methyl 2-(3-chlorosulfanyl-2-oxopyrrolidin-1-yl)acetate?
methyl 2-(3-chlorosulfanyl-2-oxopyrrolidin-1-yl)acetate has a molecular weight of 223.68 g/mol, XLogP of 0.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-chlorosulfanyl-2-oxopyrrolidin-1-yl)acetate is sourced from PubChem (CID 145117725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).