N-[(2R)-1-[(2S)-1-hydroxybut-3-en-2-yl]sulfanylpropan-2-yl]acetamide

C9H17NO2S — CID 54438986

IUPACN-[(2R)-1-[(2S)-1-hydroxybut-3-en-2-yl]sulfanylpropan-2-yl]acetamide
SMILESC=C[C@@H](CO)SC[C@@H](C)NC(C)=O
InChIInChI=1S/C9H17NO2S/c1-4-9(5-11)13-6-7(2)10-8(3)12/h4,7,9,11H,1,5-6H2,2-3H3,(H,10,12)/t7-,9+/m1/s1
InChIKeyWMSXEESXHUGGMM-APPZFPTMSA-N
MW203.31 g/mol
LogP0.79
Rot. Bonds6

About N-[(2R)-1-[(2S)-1-hydroxybut-3-en-2-yl]sulfanylpropan-2-yl]acetamide

N-[(2R)-1-[(2S)-1-hydroxybut-3-en-2-yl]sulfanylpropan-2-yl]acetamide (PubChem CID 54438986) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is N-[(2R)-1-[(2S)-1-hydroxybut-3-en-2-yl]sulfanylpropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2R)-1-[(2S)-1-hydroxybut-3-en-2-yl]sulfanylpropan-2-yl]acetamide
PubChem CID54438986
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC NameN-[(2R)-1-[(2S)-1-hydroxybut-3-en-2-yl]sulfanylpropan-2-yl]acetamide
SMILESC=C[C@@H](CO)SC[C@@H](C)NC(C)=O
InChIInChI=1S/C9H17NO2S/c1-4-9(5-11)13-6-7(2)10-8(3)12/h4,7,9,11H,1,5-6H2,2-3H3,(H,10,12)/t7-,9+/m1/s1
InChIKeyWMSXEESXHUGGMM-APPZFPTMSA-N
XLogP0.79
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(2S)-1-hydroxybut-3-en-2-yl]sulfanylpropan-2-yl]acetamide?
The IUPAC name of N-[(2R)-1-[(2S)-1-hydroxybut-3-en-2-yl]sulfanylpropan-2-yl]acetamide (CID 54438986) is N-[(2R)-1-[(2S)-1-hydroxybut-3-en-2-yl]sulfanylpropan-2-yl]acetamide.
What is the SMILES notation for N-[(2R)-1-[(2S)-1-hydroxybut-3-en-2-yl]sulfanylpropan-2-yl]acetamide?
The canonical SMILES for N-[(2R)-1-[(2S)-1-hydroxybut-3-en-2-yl]sulfanylpropan-2-yl]acetamide is C=C[C@@H](CO)SC[C@@H](C)NC(C)=O.
What is the InChIKey of N-[(2R)-1-[(2S)-1-hydroxybut-3-en-2-yl]sulfanylpropan-2-yl]acetamide?
The InChIKey is WMSXEESXHUGGMM-APPZFPTMSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-4-9(5-11)13-6-7(2)10-8(3)12/h4,7,9,11H,1,5-6H2,2-3H3,(H,10,12)/t7-,9+/m1/s1.
What are the key properties of N-[(2R)-1-[(2S)-1-hydroxybut-3-en-2-yl]sulfanylpropan-2-yl]acetamide?
N-[(2R)-1-[(2S)-1-hydroxybut-3-en-2-yl]sulfanylpropan-2-yl]acetamide has a molecular weight of 203.31 g/mol, XLogP of 0.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[(2S)-1-hydroxybut-3-en-2-yl]sulfanylpropan-2-yl]acetamide is sourced from PubChem (CID 54438986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).