S-amino 2-phenoxyprop-2-enethioate

C9H9NO2S — CID 152902947

IUPACS-amino 2-phenoxyprop-2-enethioate
SMILESC=C(Oc1ccccc1)C(=O)SN
InChIInChI=1S/C9H9NO2S/c1-7(9(11)13-10)12-8-5-3-2-4-6-8/h2-6H,1,10H2
InChIKeyUFROPWLTEDTWOX-UHFFFAOYSA-N
MW195.24 g/mol
LogP1.71
Rot. Bonds3

About S-amino 2-phenoxyprop-2-enethioate

S-amino 2-phenoxyprop-2-enethioate (PubChem CID 152902947) has the molecular formula C9H9NO2S and a molecular weight of 195.24 g/mol. Its IUPAC name is S-amino 2-phenoxyprop-2-enethioate.

Molecular Properties

Compound NameS-amino 2-phenoxyprop-2-enethioate
PubChem CID152902947
Molecular FormulaC9H9NO2S
Molecular Weight195.24 g/mol
Exact Mass195.04
IUPAC NameS-amino 2-phenoxyprop-2-enethioate
SMILESC=C(Oc1ccccc1)C(=O)SN
InChIInChI=1S/C9H9NO2S/c1-7(9(11)13-10)12-8-5-3-2-4-6-8/h2-6H,1,10H2
InChIKeyUFROPWLTEDTWOX-UHFFFAOYSA-N
XLogP1.71
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

phenyl 2-phenoxyprop-2-enoate
CID 141223374
2-phenoxyprop-2-enethioic S-acid
CID 156524752
iodo 2-phenoxyprop-2-enoate
CID 163654850
phenyl (4-prop-1-en-2-ylphenyl) carbonate
CID 154230592
methanol;3-methylbuta-1,3-dien-2-yloxybenzene
CID 157443112
butyl 2-phenoxyprop-2-enoate
CID 134306076
phenyl hydrogen carbonate;sulfur dioxide
CID 67864453
iron;phenyl carbonochloridate
CID 159914445
methyl 2-phenoxyprop-2-enoate;toluene
CID 174856414
phenyl 2-iodoprop-2-enoate
CID 71551534
phenyl N-carbamoyl-N-(2,2,2-trichloroacetyl)carbamate
CID 57060406
diphenyl oxalate;ethane
CID 162013592

Frequently Asked Questions

What is the IUPAC name of S-amino 2-phenoxyprop-2-enethioate?
The IUPAC name of S-amino 2-phenoxyprop-2-enethioate (CID 152902947) is S-amino 2-phenoxyprop-2-enethioate.
What is the SMILES notation for S-amino 2-phenoxyprop-2-enethioate?
The canonical SMILES for S-amino 2-phenoxyprop-2-enethioate is C=C(Oc1ccccc1)C(=O)SN.
What is the InChIKey of S-amino 2-phenoxyprop-2-enethioate?
The InChIKey is UFROPWLTEDTWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2S/c1-7(9(11)13-10)12-8-5-3-2-4-6-8/h2-6H,1,10H2.
What are the key properties of S-amino 2-phenoxyprop-2-enethioate?
S-amino 2-phenoxyprop-2-enethioate has a molecular weight of 195.24 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-amino 2-phenoxyprop-2-enethioate is sourced from PubChem (CID 152902947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).