N-(1-methylsulfanylpropan-2-yl)but-2-ynamide

C8H13NOS — CID 131160069

IUPACN-(1-methylsulfanylpropan-2-yl)but-2-ynamide
SMILESCC#CC(=O)NC(C)CSC
InChIInChI=1S/C8H13NOS/c1-4-5-8(10)9-7(2)6-11-3/h7H,6H2,1-3H3,(H,9,10)
InChIKeyBJISBOQIGHPFSD-UHFFFAOYSA-N
MW171.26 g/mol
LogP0.88
Rot. Bonds3

About N-(1-methylsulfanylpropan-2-yl)but-2-ynamide

N-(1-methylsulfanylpropan-2-yl)but-2-ynamide (PubChem CID 131160069) has the molecular formula C8H13NOS and a molecular weight of 171.26 g/mol. Its IUPAC name is N-(1-methylsulfanylpropan-2-yl)but-2-ynamide.

Molecular Properties

Compound NameN-(1-methylsulfanylpropan-2-yl)but-2-ynamide
PubChem CID131160069
Molecular FormulaC8H13NOS
Molecular Weight171.26 g/mol
Exact Mass171.07
IUPAC NameN-(1-methylsulfanylpropan-2-yl)but-2-ynamide
SMILESCC#CC(=O)NC(C)CSC
InChIInChI=1S/C8H13NOS/c1-4-5-8(10)9-7(2)6-11-3/h7H,6H2,1-3H3,(H,9,10)
InChIKeyBJISBOQIGHPFSD-UHFFFAOYSA-N
XLogP0.88
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.26
LogP ≤ 50.88
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

N-[(2S)-4-hydroxybutan-2-yl]but-2-ynamide
CID 130660257
6-(but-2-ynoylamino)-2-methylheptanoic acid
CID 107986770
N-(4-cyclopentylbutan-2-yl)but-2-ynamide
CID 122159956
N-(1-hydroxy-3-methylbutan-2-yl)but-2-ynamide
CID 107989772
1-(1-hydroxypropan-2-yl)-3-(1-methylsulfanylpropan-2-yl)urea
CID 111435312
2-amino-N-(1-methylsulfanylpropan-2-yl)propanamide
CID 115734652
N-(3,3-dimethylbutan-2-yl)but-2-ynamide
CID 130700534
2-cyano-N-(1-methylsulfanylpropan-2-yl)acetamide
CID 104696948
3-(but-2-ynoylamino)-2-methylbutanoic acid
CID 107986969
1-tert-butyl-3-(1-methylsulfanylpropan-2-yl)urea
CID 115693458
(2R)-2-(but-2-ynoylamino)-4-hydroxybutanoic acid
CID 107987058
N-(1-hydroxypentan-3-yl)but-2-ynamide
CID 107262074

Frequently Asked Questions

What is the IUPAC name of N-(1-methylsulfanylpropan-2-yl)but-2-ynamide?
The IUPAC name of N-(1-methylsulfanylpropan-2-yl)but-2-ynamide (CID 131160069) is N-(1-methylsulfanylpropan-2-yl)but-2-ynamide.
What is the SMILES notation for N-(1-methylsulfanylpropan-2-yl)but-2-ynamide?
The canonical SMILES for N-(1-methylsulfanylpropan-2-yl)but-2-ynamide is CC#CC(=O)NC(C)CSC.
What is the InChIKey of N-(1-methylsulfanylpropan-2-yl)but-2-ynamide?
The InChIKey is BJISBOQIGHPFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NOS/c1-4-5-8(10)9-7(2)6-11-3/h7H,6H2,1-3H3,(H,9,10).
What are the key properties of N-(1-methylsulfanylpropan-2-yl)but-2-ynamide?
N-(1-methylsulfanylpropan-2-yl)but-2-ynamide has a molecular weight of 171.26 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylsulfanylpropan-2-yl)but-2-ynamide is sourced from PubChem (CID 131160069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).