N-[(3R)-4-oxo-3-(sulfanylmethyl)pent-1-yn-3-yl]acetamide

C8H11NO2S — CID 144644088

IUPACN-[(3R)-4-oxo-3-(sulfanylmethyl)pent-1-yn-3-yl]acetamide
SMILESC#C[C@@](CS)(NC(C)=O)C(C)=O
InChIInChI=1S/C8H11NO2S/c1-4-8(5-12,6(2)10)9-7(3)11/h1,12H,5H2,2-3H3,(H,9,11)/t8-/m0/s1
InChIKeyPWLDOXREROBEKI-QMMMGPOBSA-N
MW185.25 g/mol
LogP0.01
Rot. Bonds3

About N-[(3R)-4-oxo-3-(sulfanylmethyl)pent-1-yn-3-yl]acetamide

N-[(3R)-4-oxo-3-(sulfanylmethyl)pent-1-yn-3-yl]acetamide (PubChem CID 144644088) has the molecular formula C8H11NO2S and a molecular weight of 185.25 g/mol. Its IUPAC name is N-[(3R)-4-oxo-3-(sulfanylmethyl)pent-1-yn-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3R)-4-oxo-3-(sulfanylmethyl)pent-1-yn-3-yl]acetamide
PubChem CID144644088
Molecular FormulaC8H11NO2S
Molecular Weight185.25 g/mol
Exact Mass185.05
IUPAC NameN-[(3R)-4-oxo-3-(sulfanylmethyl)pent-1-yn-3-yl]acetamide
SMILESC#C[C@@](CS)(NC(C)=O)C(C)=O
InChIInChI=1S/C8H11NO2S/c1-4-8(5-12,6(2)10)9-7(3)11/h1,12H,5H2,2-3H3,(H,9,11)/t8-/m0/s1
InChIKeyPWLDOXREROBEKI-QMMMGPOBSA-N
XLogP0.01
TPSA46.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-4-oxo-3-(sulfanylmethyl)pent-1-yn-3-yl]acetamide?
The IUPAC name of N-[(3R)-4-oxo-3-(sulfanylmethyl)pent-1-yn-3-yl]acetamide (CID 144644088) is N-[(3R)-4-oxo-3-(sulfanylmethyl)pent-1-yn-3-yl]acetamide.
What is the SMILES notation for N-[(3R)-4-oxo-3-(sulfanylmethyl)pent-1-yn-3-yl]acetamide?
The canonical SMILES for N-[(3R)-4-oxo-3-(sulfanylmethyl)pent-1-yn-3-yl]acetamide is C#C[C@@](CS)(NC(C)=O)C(C)=O.
What is the InChIKey of N-[(3R)-4-oxo-3-(sulfanylmethyl)pent-1-yn-3-yl]acetamide?
The InChIKey is PWLDOXREROBEKI-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H11NO2S/c1-4-8(5-12,6(2)10)9-7(3)11/h1,12H,5H2,2-3H3,(H,9,11)/t8-/m0/s1.
What are the key properties of N-[(3R)-4-oxo-3-(sulfanylmethyl)pent-1-yn-3-yl]acetamide?
N-[(3R)-4-oxo-3-(sulfanylmethyl)pent-1-yn-3-yl]acetamide has a molecular weight of 185.25 g/mol, XLogP of 0.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-4-oxo-3-(sulfanylmethyl)pent-1-yn-3-yl]acetamide is sourced from PubChem (CID 144644088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).