2-butan-2-ylsulfanyl-N-prop-2-ynylacetamide

C9H15NOS — CID 78911792

IUPAC2-butan-2-ylsulfanyl-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CSC(C)CC
InChIInChI=1S/C9H15NOS/c1-4-6-10-9(11)7-12-8(3)5-2/h1,8H,5-7H2,2-3H3,(H,10,11)
InChIKeyOVWHNLLYMHVANQ-UHFFFAOYSA-N
MW185.29 g/mol
LogP1.27
Rot. Bonds5

About 2-butan-2-ylsulfanyl-N-prop-2-ynylacetamide

2-butan-2-ylsulfanyl-N-prop-2-ynylacetamide (PubChem CID 78911792) has the molecular formula C9H15NOS and a molecular weight of 185.29 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-N-prop-2-ynylacetamide
PubChem CID78911792
Molecular FormulaC9H15NOS
Molecular Weight185.29 g/mol
Exact Mass185.09
IUPAC Name2-butan-2-ylsulfanyl-N-prop-2-ynylacetamide
SMILESC#CCNC(=O)CSC(C)CC
InChIInChI=1S/C9H15NOS/c1-4-6-10-9(11)7-12-8(3)5-2/h1,8H,5-7H2,2-3H3,(H,10,11)
InChIKeyOVWHNLLYMHVANQ-UHFFFAOYSA-N
XLogP1.27
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.29
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfanylbutanoic acid
CID 105353372
2-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfanylpropanoic acid
CID 24704964
2-(2-aminobutylsulfanyl)-N-prop-2-ynylacetamide
CID 66231062
2-iodo-N-prop-2-ynylpropanamide
CID 64789120
2-(1-hydroxypropan-2-ylsulfanyl)-N-propylacetamide
CID 115659660
3-(3-methylpentan-2-ylamino)-N-prop-2-ynylpropanamide
CID 115714965
2-cyclopentylsulfanyl-N-prop-2-ynylacetamide
CID 78908179
4-amino-3-methyl-N-prop-2-ynylbutanamide
CID 81070639
2-phenylsulfanyl-N-prop-2-ynylacetamide
CID 78792428
2-amino-N-prop-2-ynylacetamide;hydrochloride
CID 47002635
4-methyl-N-[2-oxo-2-(prop-2-ynylamino)ethyl]pentanamide
CID 49396489
N-propyl-N'-prop-2-ynylbutanediamide
CID 163636488

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-N-prop-2-ynylacetamide?
The IUPAC name of 2-butan-2-ylsulfanyl-N-prop-2-ynylacetamide (CID 78911792) is 2-butan-2-ylsulfanyl-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-butan-2-ylsulfanyl-N-prop-2-ynylacetamide?
The canonical SMILES for 2-butan-2-ylsulfanyl-N-prop-2-ynylacetamide is C#CCNC(=O)CSC(C)CC.
What is the InChIKey of 2-butan-2-ylsulfanyl-N-prop-2-ynylacetamide?
The InChIKey is OVWHNLLYMHVANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NOS/c1-4-6-10-9(11)7-12-8(3)5-2/h1,8H,5-7H2,2-3H3,(H,10,11).
What are the key properties of 2-butan-2-ylsulfanyl-N-prop-2-ynylacetamide?
2-butan-2-ylsulfanyl-N-prop-2-ynylacetamide has a molecular weight of 185.29 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfanyl-N-prop-2-ynylacetamide is sourced from PubChem (CID 78911792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).