1-[1-(2,3-dimethoxypropylsulfanyl)propan-2-yl]pyrrolidin-2-one

C12H23NO3S — CID 59816961

IUPAC1-[1-(2,3-dimethoxypropylsulfanyl)propan-2-yl]pyrrolidin-2-one
SMILESCOCC(CSCC(C)N1CCCC1=O)OC
InChIInChI=1S/C12H23NO3S/c1-10(13-6-4-5-12(13)14)8-17-9-11(16-3)7-15-2/h10-11H,4-9H2,1-3H3
InChIKeyBKOMSHSNZNADRY-UHFFFAOYSA-N
MW261.39 g/mol
LogP1.39
Rot. Bonds8

About 1-[1-(2,3-dimethoxypropylsulfanyl)propan-2-yl]pyrrolidin-2-one

1-[1-(2,3-dimethoxypropylsulfanyl)propan-2-yl]pyrrolidin-2-one (PubChem CID 59816961) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 1-[1-(2,3-dimethoxypropylsulfanyl)propan-2-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[1-(2,3-dimethoxypropylsulfanyl)propan-2-yl]pyrrolidin-2-one
PubChem CID59816961
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Name1-[1-(2,3-dimethoxypropylsulfanyl)propan-2-yl]pyrrolidin-2-one
SMILESCOCC(CSCC(C)N1CCCC1=O)OC
InChIInChI=1S/C12H23NO3S/c1-10(13-6-4-5-12(13)14)8-17-9-11(16-3)7-15-2/h10-11H,4-9H2,1-3H3
InChIKeyBKOMSHSNZNADRY-UHFFFAOYSA-N
XLogP1.39
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3-dimethoxypropylsulfanyl)propan-2-yl]pyrrolidin-2-one?
The IUPAC name of 1-[1-(2,3-dimethoxypropylsulfanyl)propan-2-yl]pyrrolidin-2-one (CID 59816961) is 1-[1-(2,3-dimethoxypropylsulfanyl)propan-2-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[1-(2,3-dimethoxypropylsulfanyl)propan-2-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[1-(2,3-dimethoxypropylsulfanyl)propan-2-yl]pyrrolidin-2-one is COCC(CSCC(C)N1CCCC1=O)OC.
What is the InChIKey of 1-[1-(2,3-dimethoxypropylsulfanyl)propan-2-yl]pyrrolidin-2-one?
The InChIKey is BKOMSHSNZNADRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-10(13-6-4-5-12(13)14)8-17-9-11(16-3)7-15-2/h10-11H,4-9H2,1-3H3.
What are the key properties of 1-[1-(2,3-dimethoxypropylsulfanyl)propan-2-yl]pyrrolidin-2-one?
1-[1-(2,3-dimethoxypropylsulfanyl)propan-2-yl]pyrrolidin-2-one has a molecular weight of 261.39 g/mol, XLogP of 1.39, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,3-dimethoxypropylsulfanyl)propan-2-yl]pyrrolidin-2-one is sourced from PubChem (CID 59816961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).