[3-methylsulfanyl-4-(methylsulfanylmethyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate

C9H14F3NO2S2 — CID 57114482

IUPAC[3-methylsulfanyl-4-(methylsulfanylmethyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate
SMILESCSCC1CN(OC(=O)C(F)(F)F)CC1SC
InChIInChI=1S/C9H14F3NO2S2/c1-16-5-6-3-13(4-7(6)17-2)15-8(14)9(10,11)12/h6-7H,3-5H2,1-2H3
InChIKeyRCIFPKCPAZRMJN-UHFFFAOYSA-N
MW289.34 g/mol
LogP2.03
Rot. Bonds4

About [3-methylsulfanyl-4-(methylsulfanylmethyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate

[3-methylsulfanyl-4-(methylsulfanylmethyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 57114482) has the molecular formula C9H14F3NO2S2 and a molecular weight of 289.34 g/mol. Its IUPAC name is [3-methylsulfanyl-4-(methylsulfanylmethyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-methylsulfanyl-4-(methylsulfanylmethyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate
PubChem CID57114482
Molecular FormulaC9H14F3NO2S2
Molecular Weight289.34 g/mol
Exact Mass289.04
IUPAC Name[3-methylsulfanyl-4-(methylsulfanylmethyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate
SMILESCSCC1CN(OC(=O)C(F)(F)F)CC1SC
InChIInChI=1S/C9H14F3NO2S2/c1-16-5-6-3-13(4-7(6)17-2)15-8(14)9(10,11)12/h6-7H,3-5H2,1-2H3
InChIKeyRCIFPKCPAZRMJN-UHFFFAOYSA-N
XLogP2.03
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-methylsulfanyl-4-(methylsulfanylmethyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-methylsulfanyl-4-(methylsulfanylmethyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate (CID 57114482) is [3-methylsulfanyl-4-(methylsulfanylmethyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-methylsulfanyl-4-(methylsulfanylmethyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-methylsulfanyl-4-(methylsulfanylmethyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate is CSCC1CN(OC(=O)C(F)(F)F)CC1SC.
What is the InChIKey of [3-methylsulfanyl-4-(methylsulfanylmethyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is RCIFPKCPAZRMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO2S2/c1-16-5-6-3-13(4-7(6)17-2)15-8(14)9(10,11)12/h6-7H,3-5H2,1-2H3.
What are the key properties of [3-methylsulfanyl-4-(methylsulfanylmethyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate?
[3-methylsulfanyl-4-(methylsulfanylmethyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 289.34 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methylsulfanyl-4-(methylsulfanylmethyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 57114482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).