4-methylsulfanyl-3-(prop-1-en-2-ylamino)butan-2-one

C8H15NOS — CID 20644504

IUPAC4-methylsulfanyl-3-(prop-1-en-2-ylamino)butan-2-one
SMILESC=C(C)NC(CSC)C(C)=O
InChIInChI=1S/C8H15NOS/c1-6(2)9-8(5-11-4)7(3)10/h8-9H,1,5H2,2-4H3
InChIKeyIUKZJFXIZXATBF-UHFFFAOYSA-N
MW173.28 g/mol
LogP1.43
Rot. Bonds5

About 4-methylsulfanyl-3-(prop-1-en-2-ylamino)butan-2-one

4-methylsulfanyl-3-(prop-1-en-2-ylamino)butan-2-one (PubChem CID 20644504) has the molecular formula C8H15NOS and a molecular weight of 173.28 g/mol. Its IUPAC name is 4-methylsulfanyl-3-(prop-1-en-2-ylamino)butan-2-one.

Molecular Properties

Compound Name4-methylsulfanyl-3-(prop-1-en-2-ylamino)butan-2-one
PubChem CID20644504
Molecular FormulaC8H15NOS
Molecular Weight173.28 g/mol
Exact Mass173.09
IUPAC Name4-methylsulfanyl-3-(prop-1-en-2-ylamino)butan-2-one
SMILESC=C(C)NC(CSC)C(C)=O
InChIInChI=1S/C8H15NOS/c1-6(2)9-8(5-11-4)7(3)10/h8-9H,1,5H2,2-4H3
InChIKeyIUKZJFXIZXATBF-UHFFFAOYSA-N
XLogP1.43
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.28
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-4-methylsulfanylbutan-2-one
CID 11789248
3-amino-2-(prop-1-en-2-ylamino)propanoic acid
CID 135150363
3-(methylamino)-4-methylsulfanyl-1-[(1-methylsulfanyl-3-oxobutan-2-yl)amino]butan-2-one
CID 161214194
methyl 2-acetamido-3-[(2-acetamido-3-oxobutyl)disulfanyl]propanoate
CID 167040629
(2R)-2-methyl-3-methylsulfanylpropanamide
CID 118633949
methyl (2R)-2-acetamido-3-methylsulfanylpropanoate
CID 13059384
(2S)-2-[(2-methyl-3-methylsulfanylpropanoyl)amino]propanoic acid
CID 103791005
2-(methylamino)-3-methylsulfanylpropanamide
CID 54146412
(2S)-2-(prop-1-en-2-ylamino)pentanedioic acid
CID 89274220
(2R)-2-acetamido-N-hydroxy-N-methyl-3-methylsulfanylpropanamide
CID 57298662
3-chloro-4-methylsulfanylbutan-2-one
CID 58721887
(2R)-2-(methylamino)-3-methylsulfanylpropanoic acid
CID 5288874

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-3-(prop-1-en-2-ylamino)butan-2-one?
The IUPAC name of 4-methylsulfanyl-3-(prop-1-en-2-ylamino)butan-2-one (CID 20644504) is 4-methylsulfanyl-3-(prop-1-en-2-ylamino)butan-2-one.
What is the SMILES notation for 4-methylsulfanyl-3-(prop-1-en-2-ylamino)butan-2-one?
The canonical SMILES for 4-methylsulfanyl-3-(prop-1-en-2-ylamino)butan-2-one is C=C(C)NC(CSC)C(C)=O.
What is the InChIKey of 4-methylsulfanyl-3-(prop-1-en-2-ylamino)butan-2-one?
The InChIKey is IUKZJFXIZXATBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NOS/c1-6(2)9-8(5-11-4)7(3)10/h8-9H,1,5H2,2-4H3.
What are the key properties of 4-methylsulfanyl-3-(prop-1-en-2-ylamino)butan-2-one?
4-methylsulfanyl-3-(prop-1-en-2-ylamino)butan-2-one has a molecular weight of 173.28 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-3-(prop-1-en-2-ylamino)butan-2-one is sourced from PubChem (CID 20644504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).