N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[(2R,3S)-3-hydroxybutan-2-yl]sulfanylacetamide

C12H20N2O2S — CID 96537724

IUPACN-[(1R)-1-cyano-1-cyclopropylethyl]-2-[(2R,3S)-3-hydroxybutan-2-yl]sulfanylacetamide
SMILESC[C@H](O)[C@@H](C)SCC(=O)N[C@@](C)(C#N)C1CC1
InChIInChI=1S/C12H20N2O2S/c1-8(15)9(2)17-6-11(16)14-12(3,7-13)10-4-5-10/h8-10,15H,4-6H2,1-3H3,(H,14,16)/t8-,9+,12-/m0/s1
InChIKeyRCTPJDMETNZNDJ-SBMIAAHKSA-N
MW256.37 g/mol
LogP1.30
Rot. Bonds6

About N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[(2R,3S)-3-hydroxybutan-2-yl]sulfanylacetamide

N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[(2R,3S)-3-hydroxybutan-2-yl]sulfanylacetamide (PubChem CID 96537724) has the molecular formula C12H20N2O2S and a molecular weight of 256.37 g/mol. Its IUPAC name is N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[(2R,3S)-3-hydroxybutan-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(1R)-1-cyano-1-cyclopropylethyl]-2-[(2R,3S)-3-hydroxybutan-2-yl]sulfanylacetamide
PubChem CID96537724
Molecular FormulaC12H20N2O2S
Molecular Weight256.37 g/mol
Exact Mass256.12
IUPAC NameN-[(1R)-1-cyano-1-cyclopropylethyl]-2-[(2R,3S)-3-hydroxybutan-2-yl]sulfanylacetamide
SMILESC[C@H](O)[C@@H](C)SCC(=O)N[C@@](C)(C#N)C1CC1
InChIInChI=1S/C12H20N2O2S/c1-8(15)9(2)17-6-11(16)14-12(3,7-13)10-4-5-10/h8-10,15H,4-6H2,1-3H3,(H,14,16)/t8-,9+,12-/m0/s1
InChIKeyRCTPJDMETNZNDJ-SBMIAAHKSA-N
XLogP1.30
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[(2R,3S)-3-hydroxybutan-2-yl]sulfanylacetamide?
The IUPAC name of N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[(2R,3S)-3-hydroxybutan-2-yl]sulfanylacetamide (CID 96537724) is N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[(2R,3S)-3-hydroxybutan-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[(2R,3S)-3-hydroxybutan-2-yl]sulfanylacetamide?
The canonical SMILES for N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[(2R,3S)-3-hydroxybutan-2-yl]sulfanylacetamide is C[C@H](O)[C@@H](C)SCC(=O)N[C@@](C)(C#N)C1CC1.
What is the InChIKey of N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[(2R,3S)-3-hydroxybutan-2-yl]sulfanylacetamide?
The InChIKey is RCTPJDMETNZNDJ-SBMIAAHKSA-N. The full InChI is InChI=1S/C12H20N2O2S/c1-8(15)9(2)17-6-11(16)14-12(3,7-13)10-4-5-10/h8-10,15H,4-6H2,1-3H3,(H,14,16)/t8-,9+,12-/m0/s1.
What are the key properties of N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[(2R,3S)-3-hydroxybutan-2-yl]sulfanylacetamide?
N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[(2R,3S)-3-hydroxybutan-2-yl]sulfanylacetamide has a molecular weight of 256.37 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-cyano-1-cyclopropylethyl]-2-[(2R,3S)-3-hydroxybutan-2-yl]sulfanylacetamide is sourced from PubChem (CID 96537724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).