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

C10H14N2O2S2 — CID 155437357

IUPACS-[(Z)-prop-1-enyl] carbamothioate;(6R)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
SMILESC/C=C\SC(N)=O.O=C1C[C@H]2SCC=CN12
InChIInChI=1S/C6H7NOS.C4H7NOS/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
InChIKeyCKPIWCNQCZXHPH-JBASPIHASA-N
MW258.37 g/mol
LogP2.14
Rot. Bonds1

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

S-[(Z)-prop-1-enyl] carbamothioate;(6R)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one (PubChem CID 155437357) has the molecular formula C10H14N2O2S2 and a molecular weight of 258.37 g/mol. Its IUPAC name is S-[(Z)-prop-1-enyl] carbamothioate;(6R)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one.

Molecular Properties

Compound NameS-[(Z)-prop-1-enyl] carbamothioate;(6R)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
PubChem CID155437357
Molecular FormulaC10H14N2O2S2
Molecular Weight258.37 g/mol
Exact Mass258.05
IUPAC NameS-[(Z)-prop-1-enyl] carbamothioate;(6R)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
SMILESC/C=C\SC(N)=O.O=C1C[C@H]2SCC=CN12
InChIInChI=1S/C6H7NOS.C4H7NOS/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
InChIKeyCKPIWCNQCZXHPH-JBASPIHASA-N
XLogP2.14
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-prop-1-enyl] carbamate;(6R)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 155437594
(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
(4S,6S)-4-methoxy-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 54504629
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
prop-2-enyl (6R)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-4-carboxylate
CID 174346682
(6S)-7-hydroxy-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 22840390
[(6R)-4-amino-4-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl] carbamate
CID 154507017
(6S)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-3-carbaldehyde
CID 22794887
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

Frequently Asked Questions

What is the IUPAC name of S-[(Z)-prop-1-enyl] carbamothioate;(6R)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The IUPAC name of S-[(Z)-prop-1-enyl] carbamothioate;(6R)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one (CID 155437357) is S-[(Z)-prop-1-enyl] carbamothioate;(6R)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one.
What is the SMILES notation for S-[(Z)-prop-1-enyl] carbamothioate;(6R)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The canonical SMILES for S-[(Z)-prop-1-enyl] carbamothioate;(6R)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one is C/C=C\SC(N)=O.O=C1C[C@H]2SCC=CN12.
What is the InChIKey of S-[(Z)-prop-1-enyl] carbamothioate;(6R)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
The InChIKey is CKPIWCNQCZXHPH-JBASPIHASA-N. The full InChI is InChI=1S/C6H7NOS.C4H7NOS/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 S-[(Z)-prop-1-enyl] carbamothioate;(6R)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one?
S-[(Z)-prop-1-enyl] carbamothioate;(6R)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one has a molecular weight of 258.37 g/mol, XLogP of 2.14, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(Z)-prop-1-enyl] carbamothioate;(6R)-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one is sourced from PubChem (CID 155437357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).