S-[(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] ethanethioate

C12H21NO2S — CID 14857880

IUPACS-[(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] ethanethioate
SMILESCC(=O)S[C@@H](C)C(=O)N(C)C1CCCCC1
InChIInChI=1S/C12H21NO2S/c1-9(16-10(2)14)12(15)13(3)11-7-5-4-6-8-11/h9,11H,4-8H2,1-3H3/t9-/m0/s1
InChIKeyUEXHVUZGQMMLGD-VIFPVBQESA-N
MW243.37 g/mol
LogP2.45
Rot. Bonds3

About S-[(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] ethanethioate

S-[(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] ethanethioate (PubChem CID 14857880) has the molecular formula C12H21NO2S and a molecular weight of 243.37 g/mol. Its IUPAC name is S-[(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] ethanethioate.

Molecular Properties

Compound NameS-[(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] ethanethioate
PubChem CID14857880
Molecular FormulaC12H21NO2S
Molecular Weight243.37 g/mol
Exact Mass243.13
IUPAC NameS-[(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] ethanethioate
SMILESCC(=O)S[C@@H](C)C(=O)N(C)C1CCCCC1
InChIInChI=1S/C12H21NO2S/c1-9(16-10(2)14)12(15)13(3)11-7-5-4-6-8-11/h9,11H,4-8H2,1-3H3/t9-/m0/s1
InChIKeyUEXHVUZGQMMLGD-VIFPVBQESA-N
XLogP2.45
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] ethanethioate?
The IUPAC name of S-[(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] ethanethioate (CID 14857880) is S-[(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] ethanethioate.
What is the SMILES notation for S-[(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] ethanethioate?
The canonical SMILES for S-[(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] ethanethioate is CC(=O)S[C@@H](C)C(=O)N(C)C1CCCCC1.
What is the InChIKey of S-[(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] ethanethioate?
The InChIKey is UEXHVUZGQMMLGD-VIFPVBQESA-N. The full InChI is InChI=1S/C12H21NO2S/c1-9(16-10(2)14)12(15)13(3)11-7-5-4-6-8-11/h9,11H,4-8H2,1-3H3/t9-/m0/s1.
What are the key properties of S-[(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] ethanethioate?
S-[(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] ethanethioate has a molecular weight of 243.37 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(2S)-1-[cyclohexyl(methyl)amino]-1-oxopropan-2-yl] ethanethioate is sourced from PubChem (CID 14857880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).