tert-butyl N-(1-oxo-3-pent-4-enylsulfanylbut-3-en-2-yl)carbamate

C14H23NO3S — CID 163058220

IUPACtert-butyl N-(1-oxo-3-pent-4-enylsulfanylbut-3-en-2-yl)carbamate
SMILESC=CCCCSC(=C)C(C=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO3S/c1-6-7-8-9-19-11(2)12(10-16)15-13(17)18-14(3,4)5/h6,10,12H,1-2,7-9H2,3-5H3,(H,15,17)
InChIKeyPEEHQCBWLPQWKU-UHFFFAOYSA-N
MW285.41 g/mol
LogP3.29
Rot. Bonds8

About tert-butyl N-(1-oxo-3-pent-4-enylsulfanylbut-3-en-2-yl)carbamate

tert-butyl N-(1-oxo-3-pent-4-enylsulfanylbut-3-en-2-yl)carbamate (PubChem CID 163058220) has the molecular formula C14H23NO3S and a molecular weight of 285.41 g/mol. Its IUPAC name is tert-butyl N-(1-oxo-3-pent-4-enylsulfanylbut-3-en-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-oxo-3-pent-4-enylsulfanylbut-3-en-2-yl)carbamate
PubChem CID163058220
Molecular FormulaC14H23NO3S
Molecular Weight285.41 g/mol
Exact Mass285.14
IUPAC Nametert-butyl N-(1-oxo-3-pent-4-enylsulfanylbut-3-en-2-yl)carbamate
SMILESC=CCCCSC(=C)C(C=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO3S/c1-6-7-8-9-19-11(2)12(10-16)15-13(17)18-14(3,4)5/h6,10,12H,1-2,7-9H2,3-5H3,(H,15,17)
InChIKeyPEEHQCBWLPQWKU-UHFFFAOYSA-N
XLogP3.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pent-4-enylsulfanylpropanoic acid
CID 20765238
(3R)-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pent-4-enylsulfanylpentanoic acid
CID 59084503
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-6-enoate
CID 100999449
tert-butyl N-hex-5-enoylcarbamate
CID 101433045
tert-butyl N-[1-(2-methoxyethylamino)hept-6-en-2-yl]carbamate
CID 165451025
ethyl (2R)-3-but-3-enylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102416479
tert-butyl N-[(1R)-1-(but-3-enylamino)-3-methylbutyl]carbamate
CID 176679697
3-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoic acid
CID 53397925
but-3-enyl (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 58139552
tert-butyl N-[1-(benzenesulfonyl)undec-10-enyl]carbamate
CID 102400751
ethyl 3-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoate
CID 123149564
tert-butyl N-[(3S,5S)-1-chloro-5-methyl-2-oxonon-8-en-3-yl]carbamate
CID 87490403

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-oxo-3-pent-4-enylsulfanylbut-3-en-2-yl)carbamate?
The IUPAC name of tert-butyl N-(1-oxo-3-pent-4-enylsulfanylbut-3-en-2-yl)carbamate (CID 163058220) is tert-butyl N-(1-oxo-3-pent-4-enylsulfanylbut-3-en-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(1-oxo-3-pent-4-enylsulfanylbut-3-en-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(1-oxo-3-pent-4-enylsulfanylbut-3-en-2-yl)carbamate is C=CCCCSC(=C)C(C=O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(1-oxo-3-pent-4-enylsulfanylbut-3-en-2-yl)carbamate?
The InChIKey is PEEHQCBWLPQWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3S/c1-6-7-8-9-19-11(2)12(10-16)15-13(17)18-14(3,4)5/h6,10,12H,1-2,7-9H2,3-5H3,(H,15,17).
What are the key properties of tert-butyl N-(1-oxo-3-pent-4-enylsulfanylbut-3-en-2-yl)carbamate?
tert-butyl N-(1-oxo-3-pent-4-enylsulfanylbut-3-en-2-yl)carbamate has a molecular weight of 285.41 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-oxo-3-pent-4-enylsulfanylbut-3-en-2-yl)carbamate is sourced from PubChem (CID 163058220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).