methyl 3-(3-pyrrolidin-1-ylpropylsulfanyl)butanoate

C12H23NO2S — CID 66113507

IUPACmethyl 3-(3-pyrrolidin-1-ylpropylsulfanyl)butanoate
SMILESCOC(=O)CC(C)SCCCN1CCCC1
InChIInChI=1S/C12H23NO2S/c1-11(10-12(14)15-2)16-9-5-8-13-6-3-4-7-13/h11H,3-10H2,1-2H3
InChIKeySGQRTCJUJGIZOQ-UHFFFAOYSA-N
MW245.39 g/mol
LogP2.16
Rot. Bonds7

About methyl 3-(3-pyrrolidin-1-ylpropylsulfanyl)butanoate

methyl 3-(3-pyrrolidin-1-ylpropylsulfanyl)butanoate (PubChem CID 66113507) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is methyl 3-(3-pyrrolidin-1-ylpropylsulfanyl)butanoate.

Molecular Properties

Compound Namemethyl 3-(3-pyrrolidin-1-ylpropylsulfanyl)butanoate
PubChem CID66113507
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Namemethyl 3-(3-pyrrolidin-1-ylpropylsulfanyl)butanoate
SMILESCOC(=O)CC(C)SCCCN1CCCC1
InChIInChI=1S/C12H23NO2S/c1-11(10-12(14)15-2)16-9-5-8-13-6-3-4-7-13/h11H,3-10H2,1-2H3
InChIKeySGQRTCJUJGIZOQ-UHFFFAOYSA-N
XLogP2.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-pyrrolidin-1-ylpropylsulfanyl)butanoate?
The IUPAC name of methyl 3-(3-pyrrolidin-1-ylpropylsulfanyl)butanoate (CID 66113507) is methyl 3-(3-pyrrolidin-1-ylpropylsulfanyl)butanoate.
What is the SMILES notation for methyl 3-(3-pyrrolidin-1-ylpropylsulfanyl)butanoate?
The canonical SMILES for methyl 3-(3-pyrrolidin-1-ylpropylsulfanyl)butanoate is COC(=O)CC(C)SCCCN1CCCC1.
What is the InChIKey of methyl 3-(3-pyrrolidin-1-ylpropylsulfanyl)butanoate?
The InChIKey is SGQRTCJUJGIZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c1-11(10-12(14)15-2)16-9-5-8-13-6-3-4-7-13/h11H,3-10H2,1-2H3.
What are the key properties of methyl 3-(3-pyrrolidin-1-ylpropylsulfanyl)butanoate?
methyl 3-(3-pyrrolidin-1-ylpropylsulfanyl)butanoate has a molecular weight of 245.39 g/mol, XLogP of 2.16, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-pyrrolidin-1-ylpropylsulfanyl)butanoate is sourced from PubChem (CID 66113507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).