2-phenoxyprop-2-enethioic S-acid

C9H8O2S — CID 156524752

IUPAC2-phenoxyprop-2-enethioic S-acid
SMILESC=C(Oc1ccccc1)C(=O)S
InChIInChI=1S/C9H8O2S/c1-7(9(10)12)11-8-5-3-2-4-6-8/h2-6H,1H2,(H,10,12)
InChIKeyIBQYGKNJZLVCIJ-UHFFFAOYSA-N
MW180.23 g/mol
LogP2.04
Rot. Bonds3

About 2-phenoxyprop-2-enethioic S-acid

2-phenoxyprop-2-enethioic S-acid (PubChem CID 156524752) has the molecular formula C9H8O2S and a molecular weight of 180.23 g/mol. Its IUPAC name is 2-phenoxyprop-2-enethioic S-acid.

Molecular Properties

Compound Name2-phenoxyprop-2-enethioic S-acid
PubChem CID156524752
Molecular FormulaC9H8O2S
Molecular Weight180.23 g/mol
Exact Mass180.02
IUPAC Name2-phenoxyprop-2-enethioic S-acid
SMILESC=C(Oc1ccccc1)C(=O)S
InChIInChI=1S/C9H8O2S/c1-7(9(10)12)11-8-5-3-2-4-6-8/h2-6H,1H2,(H,10,12)
InChIKeyIBQYGKNJZLVCIJ-UHFFFAOYSA-N
XLogP2.04
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.23
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

phenyl 2-phenoxyprop-2-enoate
CID 141223374
iodo 2-phenoxyprop-2-enoate
CID 163654850
S-amino 2-phenoxyprop-2-enethioate
CID 152902947
methanol;3-methylbuta-1,3-dien-2-yloxybenzene
CID 157443112
iron;phenyl carbonochloridate
CID 159914445
methyl 2-phenoxyprop-2-enoate;toluene
CID 174856414
phenyl 2-iodoprop-2-enoate
CID 71551534
phenyl (4-prop-1-en-2-ylphenyl) carbonate
CID 154230592
diphenyl oxalate;ethane
CID 162013592
(4-phenylperoxyphenyl) prop-2-enoate
CID 163991970
2-methylprop-2-enoic acid;phenyl 2-methylprop-2-enoate
CID 69302463
buta-1,3-diene;diphenyl carbonate
CID 87173366

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyprop-2-enethioic S-acid?
The IUPAC name of 2-phenoxyprop-2-enethioic S-acid (CID 156524752) is 2-phenoxyprop-2-enethioic S-acid.
What is the SMILES notation for 2-phenoxyprop-2-enethioic S-acid?
The canonical SMILES for 2-phenoxyprop-2-enethioic S-acid is C=C(Oc1ccccc1)C(=O)S.
What is the InChIKey of 2-phenoxyprop-2-enethioic S-acid?
The InChIKey is IBQYGKNJZLVCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O2S/c1-7(9(10)12)11-8-5-3-2-4-6-8/h2-6H,1H2,(H,10,12).
What are the key properties of 2-phenoxyprop-2-enethioic S-acid?
2-phenoxyprop-2-enethioic S-acid has a molecular weight of 180.23 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyprop-2-enethioic S-acid is sourced from PubChem (CID 156524752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).