[(Z)-prop-1-enyl] carbamate;(6R)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one

C10H14N2O3S — CID 155437594

IUPAC[(Z)-prop-1-enyl] carbamate;(6R)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
SMILESC/C=C\OC(N)=O.O=C1C[C@H]2SCC=CN12
InChIInChI=1S/C6H7NOS.C4H7NO2/c8-5-4-6-7(5)2-1-3-9-6;1-2-3-7-4(5)6/h1-2,6H,3-4H2;2-3H,1H3,(H2,5,6)/b;3-2-/t6-;/m1./s1
InChIKeyVCVZVDOLJJWVFF-JBASPIHASA-N
MW242.30 g/mol
LogP1.42
Rot. Bonds1

About [(Z)-prop-1-enyl] carbamate;(6R)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one

[(Z)-prop-1-enyl] carbamate;(6R)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one (PubChem CID 155437594) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is [(Z)-prop-1-enyl] carbamate;(6R)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one.

Molecular Properties

Compound Name[(Z)-prop-1-enyl] carbamate;(6R)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
PubChem CID155437594
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Name[(Z)-prop-1-enyl] carbamate;(6R)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
SMILESC/C=C\OC(N)=O.O=C1C[C@H]2SCC=CN12
InChIInChI=1S/C6H7NOS.C4H7NO2/c8-5-4-6-7(5)2-1-3-9-6;1-2-3-7-4(5)6/h1-2,6H,3-4H2;2-3H,1H3,(H2,5,6)/b;3-2-/t6-;/m1./s1
InChIKeyVCVZVDOLJJWVFF-JBASPIHASA-N
XLogP1.42
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

S-[(Z)-prop-1-enyl] carbamothioate;(6R)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 155437357
(6R)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one;hydrobromide
CID 67843069
phosphoric acid;5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 174574963
[(6R)-4-amino-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl] carbamate
CID 154507017
(6S)-7-hydroxy-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 22840390
(4S,6S)-4-methoxy-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 54504629
prop-2-enyl (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate
CID 174346682
1-[(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]ethyl propan-2-yl carbonate
CID 56978778
(6S)-3-(hydroxymethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 18339637
5-(2-octylsulfinylpropyl)-1,3-benzodioxole;propanoic acid;(6R)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 70523901
N-[(6R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl]formamide
CID 88597384
[(6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl formate
CID 88716513

Frequently Asked Questions

What is the IUPAC name of [(Z)-prop-1-enyl] carbamate;(6R)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The IUPAC name of [(Z)-prop-1-enyl] carbamate;(6R)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one (CID 155437594) is [(Z)-prop-1-enyl] carbamate;(6R)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one.
What is the SMILES notation for [(Z)-prop-1-enyl] carbamate;(6R)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The canonical SMILES for [(Z)-prop-1-enyl] carbamate;(6R)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one is C/C=C\OC(N)=O.O=C1C[C@H]2SCC=CN12.
What is the InChIKey of [(Z)-prop-1-enyl] carbamate;(6R)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The InChIKey is VCVZVDOLJJWVFF-JBASPIHASA-N. The full InChI is InChI=1S/C6H7NOS.C4H7NO2/c8-5-4-6-7(5)2-1-3-9-6;1-2-3-7-4(5)6/h1-2,6H,3-4H2;2-3H,1H3,(H2,5,6)/b;3-2-/t6-;/m1./s1.
What are the key properties of [(Z)-prop-1-enyl] carbamate;(6R)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
[(Z)-prop-1-enyl] carbamate;(6R)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one has a molecular weight of 242.30 g/mol, XLogP of 1.42, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-prop-1-enyl] carbamate;(6R)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one is sourced from PubChem (CID 155437594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).