naphthalene;2-sulfanylprop-2-enoic acid

C13H12O2S — CID 174922746

IUPACnaphthalene;2-sulfanylprop-2-enoic acid
SMILESC=C(S)C(=O)O.c1ccc2ccccc2c1
InChIInChI=1S/C10H8.C3H4O2S/c1-2-6-10-8-4-3-7-9(10)5-1;1-2(6)3(4)5/h1-8H;6H,1H2,(H,4,5)
InChIKeyITTGKDNPESIDLX-UHFFFAOYSA-N
MW232.30 g/mol
LogP3.35
Rot. Bonds1

About naphthalene;2-sulfanylprop-2-enoic acid

naphthalene;2-sulfanylprop-2-enoic acid (PubChem CID 174922746) has the molecular formula C13H12O2S and a molecular weight of 232.30 g/mol. Its IUPAC name is naphthalene;2-sulfanylprop-2-enoic acid.

Molecular Properties

Compound Namenaphthalene;2-sulfanylprop-2-enoic acid
PubChem CID174922746
Molecular FormulaC13H12O2S
Molecular Weight232.30 g/mol
Exact Mass232.06
IUPAC Namenaphthalene;2-sulfanylprop-2-enoic acid
SMILESC=C(S)C(=O)O.c1ccc2ccccc2c1
InChIInChI=1S/C10H8.C3H4O2S/c1-2-6-10-8-4-3-7-9(10)5-1;1-2(6)3(4)5/h1-8H;6H,1H2,(H,4,5)
InChIKeyITTGKDNPESIDLX-UHFFFAOYSA-N
XLogP3.35
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 53.35
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

benzene;2-sulfanylprop-2-enoic acid
CID 161135890
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CID 23113462
ethene;2-sulfanylprop-2-enoic acid
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carbamic acid;naphthalene
CID 162082147
2-phenoxyprop-2-enethioic S-acid
CID 156524752
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CID 175089915
naphthalene;phthalic acid
CID 158069637
methane;naphthalene;propan-2-one
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acetic acid;ethane;methanamine;naphthalene
CID 54016607
naphthalene
CID 10240860
naphthalene
CID 21288458
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CID 159824016

Frequently Asked Questions

What is the IUPAC name of naphthalene;2-sulfanylprop-2-enoic acid?
The IUPAC name of naphthalene;2-sulfanylprop-2-enoic acid (CID 174922746) is naphthalene;2-sulfanylprop-2-enoic acid.
What is the SMILES notation for naphthalene;2-sulfanylprop-2-enoic acid?
The canonical SMILES for naphthalene;2-sulfanylprop-2-enoic acid is C=C(S)C(=O)O.c1ccc2ccccc2c1.
What is the InChIKey of naphthalene;2-sulfanylprop-2-enoic acid?
The InChIKey is ITTGKDNPESIDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8.C3H4O2S/c1-2-6-10-8-4-3-7-9(10)5-1;1-2(6)3(4)5/h1-8H;6H,1H2,(H,4,5).
What are the key properties of naphthalene;2-sulfanylprop-2-enoic acid?
naphthalene;2-sulfanylprop-2-enoic acid has a molecular weight of 232.30 g/mol, XLogP of 3.35, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalene;2-sulfanylprop-2-enoic acid is sourced from PubChem (CID 174922746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).