benzene;2-sulfanylprop-2-enoic acid

C9H10O2S — CID 161135890

IUPACbenzene;2-sulfanylprop-2-enoic acid
SMILESC=C(S)C(=O)O.c1ccccc1
InChIInChI=1S/C6H6.C3H4O2S/c1-2-4-6-5-3-1;1-2(6)3(4)5/h1-6H;6H,1H2,(H,4,5)
InChIKeyUMUDKJWWBYBRKK-UHFFFAOYSA-N
MW182.24 g/mol
LogP2.20
Rot. Bonds1

About benzene;2-sulfanylprop-2-enoic acid

benzene;2-sulfanylprop-2-enoic acid (PubChem CID 161135890) has the molecular formula C9H10O2S and a molecular weight of 182.24 g/mol. Its IUPAC name is benzene;2-sulfanylprop-2-enoic acid.

Molecular Properties

Compound Namebenzene;2-sulfanylprop-2-enoic acid
PubChem CID161135890
Molecular FormulaC9H10O2S
Molecular Weight182.24 g/mol
Exact Mass182.04
IUPAC Namebenzene;2-sulfanylprop-2-enoic acid
SMILESC=C(S)C(=O)O.c1ccccc1
InChIInChI=1S/C6H6.C3H4O2S/c1-2-4-6-5-3-1;1-2(6)3(4)5/h1-6H;6H,1H2,(H,4,5)
InChIKeyUMUDKJWWBYBRKK-UHFFFAOYSA-N
XLogP2.20
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.24
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethene;2-sulfanylprop-2-enoic acid
CID 159094819
naphthalene;2-sulfanylprop-2-enoic acid
CID 174922746
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CID 160906075
benzene;methanol;bis(2-methylprop-2-enoic acid)
CID 175511919
2-hydroxybutanoic acid;2-sulfanylprop-2-enoic acid
CID 159105780
carbonothioic O,S-acid
CID 173160462
benzene;carbonic acid
CID 67492984
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CID 158386305
benzene;2-methanethioylprop-2-enoic acid
CID 118321463
1,1'-biphenyl;2-hydroxyprop-2-enoic acid
CID 175089915
2-methylidenepropanedioic acid;hydrate
CID 158875494
acetic acid;benzene;ethene
CID 70594790

Frequently Asked Questions

What is the IUPAC name of benzene;2-sulfanylprop-2-enoic acid?
The IUPAC name of benzene;2-sulfanylprop-2-enoic acid (CID 161135890) is benzene;2-sulfanylprop-2-enoic acid.
What is the SMILES notation for benzene;2-sulfanylprop-2-enoic acid?
The canonical SMILES for benzene;2-sulfanylprop-2-enoic acid is C=C(S)C(=O)O.c1ccccc1.
What is the InChIKey of benzene;2-sulfanylprop-2-enoic acid?
The InChIKey is UMUDKJWWBYBRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C3H4O2S/c1-2-4-6-5-3-1;1-2(6)3(4)5/h1-6H;6H,1H2,(H,4,5).
What are the key properties of benzene;2-sulfanylprop-2-enoic acid?
benzene;2-sulfanylprop-2-enoic acid has a molecular weight of 182.24 g/mol, XLogP of 2.20, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;2-sulfanylprop-2-enoic acid is sourced from PubChem (CID 161135890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).