S-[5-[acetyl(methyl)amino]pentyl] 2-methylprop-2-enethioate

C12H21NO2S — CID 139977363

IUPACS-[5-[acetyl(methyl)amino]pentyl] 2-methylprop-2-enethioate
SMILESC=C(C)C(=O)SCCCCCN(C)C(C)=O
InChIInChI=1S/C12H21NO2S/c1-10(2)12(15)16-9-7-5-6-8-13(4)11(3)14/h1,5-9H2,2-4H3
InChIKeyMRYZUQHXTWDYKA-UHFFFAOYSA-N
MW243.37 g/mol
LogP2.47
Rot. Bonds7

About S-[5-[acetyl(methyl)amino]pentyl] 2-methylprop-2-enethioate

S-[5-[acetyl(methyl)amino]pentyl] 2-methylprop-2-enethioate (PubChem CID 139977363) has the molecular formula C12H21NO2S and a molecular weight of 243.37 g/mol. Its IUPAC name is S-[5-[acetyl(methyl)amino]pentyl] 2-methylprop-2-enethioate.

Molecular Properties

Compound NameS-[5-[acetyl(methyl)amino]pentyl] 2-methylprop-2-enethioate
PubChem CID139977363
Molecular FormulaC12H21NO2S
Molecular Weight243.37 g/mol
Exact Mass243.13
IUPAC NameS-[5-[acetyl(methyl)amino]pentyl] 2-methylprop-2-enethioate
SMILESC=C(C)C(=O)SCCCCCN(C)C(C)=O
InChIInChI=1S/C12H21NO2S/c1-10(2)12(15)16-9-7-5-6-8-13(4)11(3)14/h1,5-9H2,2-4H3
InChIKeyMRYZUQHXTWDYKA-UHFFFAOYSA-N
XLogP2.47
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-decyl-N-methylacetamide
CID 22114742
S-[3-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]propyl] 2-methylprop-2-enethioate
CID 18991460
ethane;N-methyl-N-octylacetamide
CID 142531459
ethane-1,2-diol;S-[2-(2-methylprop-2-enoylsulfanyl)ethyl] 2-methylprop-2-enethioate
CID 87484627
S-[2-[3-[2-(2-methylprop-2-enoylsulfanyl)ethylsulfanyl]propylsulfanyl]ethyl] 2-methylprop-2-enethioate
CID 15218572
N,2-dimethyl-N-tetracosylprop-2-enamide
CID 87262023
N-butyl-N-methylacetamide;ethane
CID 142088805
ethane;N-methyl-N-pent-4-enylacetamide
CID 143214157
N-[2-[heptadecyl(methyl)amino]ethyl]-N-methylacetamide
CID 10714096
2-(2-methylprop-2-enoylsulfanyl)ethylsulfanylphosphonic acid
CID 90306673
N-methyl-N-[3-(methylamino)propyl]acetamide
CID 23084468
N-methyl-N-(4-methylpentyl)acetamide
CID 115191246

Frequently Asked Questions

What is the IUPAC name of S-[5-[acetyl(methyl)amino]pentyl] 2-methylprop-2-enethioate?
The IUPAC name of S-[5-[acetyl(methyl)amino]pentyl] 2-methylprop-2-enethioate (CID 139977363) is S-[5-[acetyl(methyl)amino]pentyl] 2-methylprop-2-enethioate.
What is the SMILES notation for S-[5-[acetyl(methyl)amino]pentyl] 2-methylprop-2-enethioate?
The canonical SMILES for S-[5-[acetyl(methyl)amino]pentyl] 2-methylprop-2-enethioate is C=C(C)C(=O)SCCCCCN(C)C(C)=O.
What is the InChIKey of S-[5-[acetyl(methyl)amino]pentyl] 2-methylprop-2-enethioate?
The InChIKey is MRYZUQHXTWDYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2S/c1-10(2)12(15)16-9-7-5-6-8-13(4)11(3)14/h1,5-9H2,2-4H3.
What are the key properties of S-[5-[acetyl(methyl)amino]pentyl] 2-methylprop-2-enethioate?
S-[5-[acetyl(methyl)amino]pentyl] 2-methylprop-2-enethioate has a molecular weight of 243.37 g/mol, XLogP of 2.47, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[5-[acetyl(methyl)amino]pentyl] 2-methylprop-2-enethioate is sourced from PubChem (CID 139977363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).