benzene;2-methanethioylprop-2-enoic acid

C10H10O2S — CID 118321463

IUPACbenzene;2-methanethioylprop-2-enoic acid
SMILESC=C(C=S)C(=O)O.c1ccccc1
InChIInChI=1S/C6H6.C4H4O2S/c1-2-4-6-5-3-1;1-3(2-7)4(5)6/h1-6H;2H,1H2,(H,5,6)
InChIKeyHVPCPRZJYBVHCP-UHFFFAOYSA-N
MW194.25 g/mol
LogP2.31
Rot. Bonds2

About benzene;2-methanethioylprop-2-enoic acid

benzene;2-methanethioylprop-2-enoic acid (PubChem CID 118321463) has the molecular formula C10H10O2S and a molecular weight of 194.25 g/mol. Its IUPAC name is benzene;2-methanethioylprop-2-enoic acid.

Molecular Properties

Compound Namebenzene;2-methanethioylprop-2-enoic acid
PubChem CID118321463
Molecular FormulaC10H10O2S
Molecular Weight194.25 g/mol
Exact Mass194.04
IUPAC Namebenzene;2-methanethioylprop-2-enoic acid
SMILESC=C(C=S)C(=O)O.c1ccccc1
InChIInChI=1S/C6H6.C4H4O2S/c1-2-4-6-5-3-1;1-3(2-7)4(5)6/h1-6H;2H,1H2,(H,5,6)
InChIKeyHVPCPRZJYBVHCP-UHFFFAOYSA-N
XLogP2.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.25
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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azane;2-hydroxyprop-2-enoic acid
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(E)-2-hydroxy-4-methylidenepent-2-enedioic acid
CID 45479635
benzene;2-sulfanylprop-2-enoic acid
CID 161135890
azane;2-methylidene-4-phenylbut-3-enoic acid
CID 173161880
1,1'-biphenyl;2-hydroxyprop-2-enoic acid
CID 175089915
(2-methylphenyl) 2-methanethioylprop-2-enoate
CID 54230018
2-hydroxyprop-2-enoic acid;bis(prop-2-enoic acid)
CID 87459377
benzene;methanol;bis(2-methylprop-2-enoic acid)
CID 175511919
2-hydroxyprop-2-enoic acid;styrene
CID 67611169
(3Z)-5-methyl-2-methylidenehexa-3,5-dienoic acid
CID 142042516

Frequently Asked Questions

What is the IUPAC name of benzene;2-methanethioylprop-2-enoic acid?
The IUPAC name of benzene;2-methanethioylprop-2-enoic acid (CID 118321463) is benzene;2-methanethioylprop-2-enoic acid.
What is the SMILES notation for benzene;2-methanethioylprop-2-enoic acid?
The canonical SMILES for benzene;2-methanethioylprop-2-enoic acid is C=C(C=S)C(=O)O.c1ccccc1.
What is the InChIKey of benzene;2-methanethioylprop-2-enoic acid?
The InChIKey is HVPCPRZJYBVHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C4H4O2S/c1-2-4-6-5-3-1;1-3(2-7)4(5)6/h1-6H;2H,1H2,(H,5,6).
What are the key properties of benzene;2-methanethioylprop-2-enoic acid?
benzene;2-methanethioylprop-2-enoic acid has a molecular weight of 194.25 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;2-methanethioylprop-2-enoic acid is sourced from PubChem (CID 118321463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).