(3S)-1-[[1-(methylsulfanylmethoxymethyl)cyclopropyl]methyl]-3-(trifluoromethyl)pyrrolidine

C12H20F3NOS — CID 170424251

IUPAC(3S)-1-[[1-(methylsulfanylmethoxymethyl)cyclopropyl]methyl]-3-(trifluoromethyl)pyrrolidine
SMILESCSCOCC1(CN2CC[C@H](C(F)(F)F)C2)CC1
InChIInChI=1S/C12H20F3NOS/c1-18-9-17-8-11(3-4-11)7-16-5-2-10(6-16)12(13,14)15/h10H,2-9H2,1H3/t10-/m0/s1
InChIKeyZITVJJHWCUBCBK-JTQLQIEISA-N
MW283.36 g/mol
LogP2.99
Rot. Bonds6

About (3S)-1-[[1-(methylsulfanylmethoxymethyl)cyclopropyl]methyl]-3-(trifluoromethyl)pyrrolidine

(3S)-1-[[1-(methylsulfanylmethoxymethyl)cyclopropyl]methyl]-3-(trifluoromethyl)pyrrolidine (PubChem CID 170424251) has the molecular formula C12H20F3NOS and a molecular weight of 283.36 g/mol. Its IUPAC name is (3S)-1-[[1-(methylsulfanylmethoxymethyl)cyclopropyl]methyl]-3-(trifluoromethyl)pyrrolidine.

Molecular Properties

Compound Name(3S)-1-[[1-(methylsulfanylmethoxymethyl)cyclopropyl]methyl]-3-(trifluoromethyl)pyrrolidine
PubChem CID170424251
Molecular FormulaC12H20F3NOS
Molecular Weight283.36 g/mol
Exact Mass283.12
IUPAC Name(3S)-1-[[1-(methylsulfanylmethoxymethyl)cyclopropyl]methyl]-3-(trifluoromethyl)pyrrolidine
SMILESCSCOCC1(CN2CC[C@H](C(F)(F)F)C2)CC1
InChIInChI=1S/C12H20F3NOS/c1-18-9-17-8-11(3-4-11)7-16-5-2-10(6-16)12(13,14)15/h10H,2-9H2,1H3/t10-/m0/s1
InChIKeyZITVJJHWCUBCBK-JTQLQIEISA-N
XLogP2.99
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[1-(methylsulfanylmethoxymethyl)cyclopropyl]methyl]-3-(trifluoromethyl)pyrrolidine?
The IUPAC name of (3S)-1-[[1-(methylsulfanylmethoxymethyl)cyclopropyl]methyl]-3-(trifluoromethyl)pyrrolidine (CID 170424251) is (3S)-1-[[1-(methylsulfanylmethoxymethyl)cyclopropyl]methyl]-3-(trifluoromethyl)pyrrolidine.
What is the SMILES notation for (3S)-1-[[1-(methylsulfanylmethoxymethyl)cyclopropyl]methyl]-3-(trifluoromethyl)pyrrolidine?
The canonical SMILES for (3S)-1-[[1-(methylsulfanylmethoxymethyl)cyclopropyl]methyl]-3-(trifluoromethyl)pyrrolidine is CSCOCC1(CN2CC[C@H](C(F)(F)F)C2)CC1.
What is the InChIKey of (3S)-1-[[1-(methylsulfanylmethoxymethyl)cyclopropyl]methyl]-3-(trifluoromethyl)pyrrolidine?
The InChIKey is ZITVJJHWCUBCBK-JTQLQIEISA-N. The full InChI is InChI=1S/C12H20F3NOS/c1-18-9-17-8-11(3-4-11)7-16-5-2-10(6-16)12(13,14)15/h10H,2-9H2,1H3/t10-/m0/s1.
What are the key properties of (3S)-1-[[1-(methylsulfanylmethoxymethyl)cyclopropyl]methyl]-3-(trifluoromethyl)pyrrolidine?
(3S)-1-[[1-(methylsulfanylmethoxymethyl)cyclopropyl]methyl]-3-(trifluoromethyl)pyrrolidine has a molecular weight of 283.36 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[1-(methylsulfanylmethoxymethyl)cyclopropyl]methyl]-3-(trifluoromethyl)pyrrolidine is sourced from PubChem (CID 170424251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).