2-(2-aminobutylsulfanyl)-N-prop-2-ynylacetamide

C9H16N2OS — CID 66231062

IUPAC2-(2-aminobutylsulfanyl)-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CSCC(N)CC
InChIInChI=1S/C9H16N2OS/c1-3-5-11-9(12)7-13-6-8(10)4-2/h1,8H,4-7,10H2,2H3,(H,11,12)
InChIKeyOAHMAGOAXYAMGZ-UHFFFAOYSA-N
MW200.31 g/mol
LogP0.21
Rot. Bonds6

About 2-(2-aminobutylsulfanyl)-N-prop-2-ynylacetamide

2-(2-aminobutylsulfanyl)-N-prop-2-ynylacetamide (PubChem CID 66231062) has the molecular formula C9H16N2OS and a molecular weight of 200.31 g/mol. Its IUPAC name is 2-(2-aminobutylsulfanyl)-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-(2-aminobutylsulfanyl)-N-prop-2-ynylacetamide
PubChem CID66231062
Molecular FormulaC9H16N2OS
Molecular Weight200.31 g/mol
Exact Mass200.10
IUPAC Name2-(2-aminobutylsulfanyl)-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CSCC(N)CC
InChIInChI=1S/C9H16N2OS/c1-3-5-11-9(12)7-13-6-8(10)4-2/h1,8H,4-7,10H2,2H3,(H,11,12)
InChIKeyOAHMAGOAXYAMGZ-UHFFFAOYSA-N
XLogP0.21
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminobutylsulfanyl)-N-prop-2-ynylacetamide?
The IUPAC name of 2-(2-aminobutylsulfanyl)-N-prop-2-ynylacetamide (CID 66231062) is 2-(2-aminobutylsulfanyl)-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-(2-aminobutylsulfanyl)-N-prop-2-ynylacetamide?
The canonical SMILES for 2-(2-aminobutylsulfanyl)-N-prop-2-ynylacetamide is C#CCNC(=O)CSCC(N)CC.
What is the InChIKey of 2-(2-aminobutylsulfanyl)-N-prop-2-ynylacetamide?
The InChIKey is OAHMAGOAXYAMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2OS/c1-3-5-11-9(12)7-13-6-8(10)4-2/h1,8H,4-7,10H2,2H3,(H,11,12).
What are the key properties of 2-(2-aminobutylsulfanyl)-N-prop-2-ynylacetamide?
2-(2-aminobutylsulfanyl)-N-prop-2-ynylacetamide has a molecular weight of 200.31 g/mol, XLogP of 0.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminobutylsulfanyl)-N-prop-2-ynylacetamide is sourced from PubChem (CID 66231062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).