S-[(2S)-3-(cyclohexylamino)-2-(methylamino)-3-oxopropyl] 2,2,2-trifluoroethanethioate

C12H19F3N2O2S — CID 167209544

IUPACS-[(2S)-3-(cyclohexylamino)-2-(methylamino)-3-oxopropyl] 2,2,2-trifluoroethanethioate
SMILESCN[C@H](CSC(=O)C(F)(F)F)C(=O)NC1CCCCC1
InChIInChI=1S/C12H19F3N2O2S/c1-16-9(7-20-11(19)12(13,14)15)10(18)17-8-5-3-2-4-6-8/h8-9,16H,2-7H2,1H3,(H,17,18)/t9-/m1/s1
InChIKeyRLNUBFVYRBEPBC-SECBINFHSA-N
MW312.36 g/mol
LogP1.85
Rot. Bonds5

About S-[(2S)-3-(cyclohexylamino)-2-(methylamino)-3-oxopropyl] 2,2,2-trifluoroethanethioate

S-[(2S)-3-(cyclohexylamino)-2-(methylamino)-3-oxopropyl] 2,2,2-trifluoroethanethioate (PubChem CID 167209544) has the molecular formula C12H19F3N2O2S and a molecular weight of 312.36 g/mol. Its IUPAC name is S-[(2S)-3-(cyclohexylamino)-2-(methylamino)-3-oxopropyl] 2,2,2-trifluoroethanethioate.

Molecular Properties

Compound NameS-[(2S)-3-(cyclohexylamino)-2-(methylamino)-3-oxopropyl] 2,2,2-trifluoroethanethioate
PubChem CID167209544
Molecular FormulaC12H19F3N2O2S
Molecular Weight312.36 g/mol
Exact Mass312.11
IUPAC NameS-[(2S)-3-(cyclohexylamino)-2-(methylamino)-3-oxopropyl] 2,2,2-trifluoroethanethioate
SMILESCN[C@H](CSC(=O)C(F)(F)F)C(=O)NC1CCCCC1
InChIInChI=1S/C12H19F3N2O2S/c1-16-9(7-20-11(19)12(13,14)15)10(18)17-8-5-3-2-4-6-8/h8-9,16H,2-7H2,1H3,(H,17,18)/t9-/m1/s1
InChIKeyRLNUBFVYRBEPBC-SECBINFHSA-N
XLogP1.85
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[(2S)-3-(cyclohexylamino)-2-(methylamino)-3-oxopropyl] 2,2,2-trifluoroethanethioate?
The IUPAC name of S-[(2S)-3-(cyclohexylamino)-2-(methylamino)-3-oxopropyl] 2,2,2-trifluoroethanethioate (CID 167209544) is S-[(2S)-3-(cyclohexylamino)-2-(methylamino)-3-oxopropyl] 2,2,2-trifluoroethanethioate.
What is the SMILES notation for S-[(2S)-3-(cyclohexylamino)-2-(methylamino)-3-oxopropyl] 2,2,2-trifluoroethanethioate?
The canonical SMILES for S-[(2S)-3-(cyclohexylamino)-2-(methylamino)-3-oxopropyl] 2,2,2-trifluoroethanethioate is CN[C@H](CSC(=O)C(F)(F)F)C(=O)NC1CCCCC1.
What is the InChIKey of S-[(2S)-3-(cyclohexylamino)-2-(methylamino)-3-oxopropyl] 2,2,2-trifluoroethanethioate?
The InChIKey is RLNUBFVYRBEPBC-SECBINFHSA-N. The full InChI is InChI=1S/C12H19F3N2O2S/c1-16-9(7-20-11(19)12(13,14)15)10(18)17-8-5-3-2-4-6-8/h8-9,16H,2-7H2,1H3,(H,17,18)/t9-/m1/s1.
What are the key properties of S-[(2S)-3-(cyclohexylamino)-2-(methylamino)-3-oxopropyl] 2,2,2-trifluoroethanethioate?
S-[(2S)-3-(cyclohexylamino)-2-(methylamino)-3-oxopropyl] 2,2,2-trifluoroethanethioate has a molecular weight of 312.36 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2S)-3-(cyclohexylamino)-2-(methylamino)-3-oxopropyl] 2,2,2-trifluoroethanethioate is sourced from PubChem (CID 167209544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).