S-[(E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-3-enyl] ethanethioate

C14H25NO3S — CID 134567525

IUPACS-[(E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-3-enyl] ethanethioate
SMILESCCC/C=C/[C@@H](CSC(C)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO3S/c1-6-7-8-9-12(10-19-11(2)16)15-13(17)18-14(3,4)5/h8-9,12H,6-7,10H2,1-5H3,(H,15,17)/b9-8+/t12-/m0/s1
InChIKeyNBUKTAVYHYDLCO-BCPZQOPPSA-N
MW287.43 g/mol
LogP3.52
Rot. Bonds6

About S-[(E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-3-enyl] ethanethioate

S-[(E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-3-enyl] ethanethioate (PubChem CID 134567525) has the molecular formula C14H25NO3S and a molecular weight of 287.43 g/mol. Its IUPAC name is S-[(E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-3-enyl] ethanethioate.

Molecular Properties

Compound NameS-[(E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-3-enyl] ethanethioate
PubChem CID134567525
Molecular FormulaC14H25NO3S
Molecular Weight287.43 g/mol
Exact Mass287.16
IUPAC NameS-[(E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-3-enyl] ethanethioate
SMILESCCC/C=C/[C@@H](CSC(C)=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO3S/c1-6-7-8-9-12(10-19-11(2)16)15-13(17)18-14(3,4)5/h8-9,12H,6-7,10H2,1-5H3,(H,15,17)/b9-8+/t12-/m0/s1
InChIKeyNBUKTAVYHYDLCO-BCPZQOPPSA-N
XLogP3.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] ethanethioate
CID 142747746
S-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] ethanethioate
CID 85393804
S-[2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate
CID 140880775
tert-butyl N-[(E,3S)-hex-4-en-3-yl]carbamate
CID 102602622
tert-butyl N-[(Z,3R)-hex-4-en-3-yl]carbamate
CID 45091925
S-[4-ethylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] ethanethioate
CID 123663296
tert-butyl N-[(2S)-1-oxopentan-2-yl]carbamate
CID 10262225
tert-butyl N-[(Z)-1-(4-hydroxyphenyl)non-3-en-2-yl]carbamate
CID 147005725
ditert-butyl 2-[4-acetylsulfanyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]propanedioate
CID 10322075
methyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]hex-2-enoate
CID 123473342
S-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] ethanethioate
CID 59924169
4-acetylsulfanyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonic acid
CID 23615133

Frequently Asked Questions

What is the IUPAC name of S-[(E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-3-enyl] ethanethioate?
The IUPAC name of S-[(E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-3-enyl] ethanethioate (CID 134567525) is S-[(E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-3-enyl] ethanethioate.
What is the SMILES notation for S-[(E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-3-enyl] ethanethioate?
The canonical SMILES for S-[(E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-3-enyl] ethanethioate is CCC/C=C/[C@@H](CSC(C)=O)NC(=O)OC(C)(C)C.
What is the InChIKey of S-[(E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-3-enyl] ethanethioate?
The InChIKey is NBUKTAVYHYDLCO-BCPZQOPPSA-N. The full InChI is InChI=1S/C14H25NO3S/c1-6-7-8-9-12(10-19-11(2)16)15-13(17)18-14(3,4)5/h8-9,12H,6-7,10H2,1-5H3,(H,15,17)/b9-8+/t12-/m0/s1.
What are the key properties of S-[(E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-3-enyl] ethanethioate?
S-[(E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-3-enyl] ethanethioate has a molecular weight of 287.43 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hept-3-enyl] ethanethioate is sourced from PubChem (CID 134567525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).