S-[3-(octylamino)-3-oxoprop-1-enyl] cyclopropanecarbothioate

C15H25NO2S — CID 54388760

IUPACS-[3-(octylamino)-3-oxoprop-1-enyl] cyclopropanecarbothioate
SMILESCCCCCCCCNC(=O)C=CSC(=O)C1CC1
InChIInChI=1S/C15H25NO2S/c1-2-3-4-5-6-7-11-16-14(17)10-12-19-15(18)13-8-9-13/h10,12-13H,2-9,11H2,1H3,(H,16,17)
InChIKeyVFDATTXJHOISMC-UHFFFAOYSA-N
MW283.44 g/mol
LogP3.65
Rot. Bonds10

About S-[3-(octylamino)-3-oxoprop-1-enyl] cyclopropanecarbothioate

S-[3-(octylamino)-3-oxoprop-1-enyl] cyclopropanecarbothioate (PubChem CID 54388760) has the molecular formula C15H25NO2S and a molecular weight of 283.44 g/mol. Its IUPAC name is S-[3-(octylamino)-3-oxoprop-1-enyl] cyclopropanecarbothioate.

Molecular Properties

Compound NameS-[3-(octylamino)-3-oxoprop-1-enyl] cyclopropanecarbothioate
PubChem CID54388760
Molecular FormulaC15H25NO2S
Molecular Weight283.44 g/mol
Exact Mass283.16
IUPAC NameS-[3-(octylamino)-3-oxoprop-1-enyl] cyclopropanecarbothioate
SMILESCCCCCCCCNC(=O)C=CSC(=O)C1CC1
InChIInChI=1S/C15H25NO2S/c1-2-3-4-5-6-7-11-16-14(17)10-12-19-15(18)13-8-9-13/h10,12-13H,2-9,11H2,1H3,(H,16,17)
InChIKeyVFDATTXJHOISMC-UHFFFAOYSA-N
XLogP3.65
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 53.65
H-Bond Donors ≤ 51
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

(2E,4E)-N,N'-di(tetradecyl)hexa-2,4-dienediamide
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(2Z,4Z)-N,N'-di(tetradecyl)hexa-2,4-dienediamide
CID 102438927
N'-hexylbut-2-enediamide
CID 154301502
(Z)-N'-decylbut-2-enediamide
CID 87339219
(Z)-4-(hexylamino)-4-oxobut-2-enoic acid;lanthanum
CID 174988746
N-hexyl-4-iminopent-2-enamide
CID 123662070
cyclohexyl (Z)-4-(octylamino)-4-oxobut-2-enoate
CID 139670324
N-butyl-3,3-dicyclopropylprop-2-enamide
CID 71890780
methyl (Z)-4-(hexylamino)-4-oxobut-2-enoate
CID 6442503
S-[3-(octylamino)-3-oxoprop-1-enyl] 4-phenylbut-3-enethioate
CID 54306818
N-heptadecylprop-2-enamide
CID 20727742
(E)-N-butyldec-2-enamide
CID 160628271

Frequently Asked Questions

What is the IUPAC name of S-[3-(octylamino)-3-oxoprop-1-enyl] cyclopropanecarbothioate?
The IUPAC name of S-[3-(octylamino)-3-oxoprop-1-enyl] cyclopropanecarbothioate (CID 54388760) is S-[3-(octylamino)-3-oxoprop-1-enyl] cyclopropanecarbothioate.
What is the SMILES notation for S-[3-(octylamino)-3-oxoprop-1-enyl] cyclopropanecarbothioate?
The canonical SMILES for S-[3-(octylamino)-3-oxoprop-1-enyl] cyclopropanecarbothioate is CCCCCCCCNC(=O)C=CSC(=O)C1CC1.
What is the InChIKey of S-[3-(octylamino)-3-oxoprop-1-enyl] cyclopropanecarbothioate?
The InChIKey is VFDATTXJHOISMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2S/c1-2-3-4-5-6-7-11-16-14(17)10-12-19-15(18)13-8-9-13/h10,12-13H,2-9,11H2,1H3,(H,16,17).
What are the key properties of S-[3-(octylamino)-3-oxoprop-1-enyl] cyclopropanecarbothioate?
S-[3-(octylamino)-3-oxoprop-1-enyl] cyclopropanecarbothioate has a molecular weight of 283.44 g/mol, XLogP of 3.65, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(octylamino)-3-oxoprop-1-enyl] cyclopropanecarbothioate is sourced from PubChem (CID 54388760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).