1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfanylpropan-1-one

C9H17NO2S — CID 62349583

IUPAC1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfanylpropan-1-one
SMILESCSCCC(=O)N1CCC(CO)C1
InChIInChI=1S/C9H17NO2S/c1-13-5-3-9(12)10-4-2-8(6-10)7-11/h8,11H,2-7H2,1H3
InChIKeyAXSSIEWCWCDRPF-UHFFFAOYSA-N
MW203.31 g/mol
LogP0.58
Rot. Bonds4

About 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfanylpropan-1-one

1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfanylpropan-1-one (PubChem CID 62349583) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfanylpropan-1-one
PubChem CID62349583
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfanylpropan-1-one
SMILESCSCCC(=O)N1CCC(CO)C1
InChIInChI=1S/C9H17NO2S/c1-13-5-3-9(12)10-4-2-8(6-10)7-11/h8,11H,2-7H2,1H3
InChIKeyAXSSIEWCWCDRPF-UHFFFAOYSA-N
XLogP0.58
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfanylpropan-1-one?
The IUPAC name of 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfanylpropan-1-one (CID 62349583) is 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfanylpropan-1-one.
What is the SMILES notation for 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfanylpropan-1-one?
The canonical SMILES for 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfanylpropan-1-one is CSCCC(=O)N1CCC(CO)C1.
What is the InChIKey of 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfanylpropan-1-one?
The InChIKey is AXSSIEWCWCDRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-13-5-3-9(12)10-4-2-8(6-10)7-11/h8,11H,2-7H2,1H3.
What are the key properties of 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfanylpropan-1-one?
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfanylpropan-1-one has a molecular weight of 203.31 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylsulfanylpropan-1-one is sourced from PubChem (CID 62349583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).