(2-methylphenyl) 2-methanethioylprop-2-enoate

C11H10O2S — CID 54230018

IUPAC(2-methylphenyl) 2-methanethioylprop-2-enoate
SMILESC=C(C=S)C(=O)Oc1ccccc1C
InChIInChI=1S/C11H10O2S/c1-8-5-3-4-6-10(8)13-11(12)9(2)7-14/h3-7H,2H2,1H3
InChIKeyQIOYXAAWMIIXMZ-UHFFFAOYSA-N
MW206.27 g/mol
LogP2.46
Rot. Bonds3

About (2-methylphenyl) 2-methanethioylprop-2-enoate

(2-methylphenyl) 2-methanethioylprop-2-enoate (PubChem CID 54230018) has the molecular formula C11H10O2S and a molecular weight of 206.27 g/mol. Its IUPAC name is (2-methylphenyl) 2-methanethioylprop-2-enoate.

Molecular Properties

Compound Name(2-methylphenyl) 2-methanethioylprop-2-enoate
PubChem CID54230018
Molecular FormulaC11H10O2S
Molecular Weight206.27 g/mol
Exact Mass206.04
IUPAC Name(2-methylphenyl) 2-methanethioylprop-2-enoate
SMILESC=C(C=S)C(=O)Oc1ccccc1C
InChIInChI=1S/C11H10O2S/c1-8-5-3-4-6-10(8)13-11(12)9(2)7-14/h3-7H,2H2,1H3
InChIKeyQIOYXAAWMIIXMZ-UHFFFAOYSA-N
XLogP2.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.27
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 174884236
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CID 6422111
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2-O-(2-methylphenyl) 1-O-(4-methylphenyl) oxalate
CID 174691323
methyl 2-(2-methylphenoxy)but-2-enoate
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(2-methylphenyl) 2-methylidenehexanoate
CID 139998276
(2-methylphenyl) 2-methoxy-3-phenylprop-2-enoate
CID 171485584
1-[(E)-but-2-en-2-yl]oxy-2-methylbenzene
CID 23533291
(2-methylphenyl) 2,3-bis(2-methylphenyl)prop-2-enoate
CID 175495506
bis[2-(2-methylphenyl)phenyl] oxalate
CID 70127324
N-tert-butyl-2-methylprop-2-enamide;(2-methylphenyl) 2-methylprop-2-enoate
CID 160689388
(2-methylphenyl) 2-(2-methylprop-2-enoyloxy)-3-oxobutanoate
CID 69128181

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl) 2-methanethioylprop-2-enoate?
The IUPAC name of (2-methylphenyl) 2-methanethioylprop-2-enoate (CID 54230018) is (2-methylphenyl) 2-methanethioylprop-2-enoate.
What is the SMILES notation for (2-methylphenyl) 2-methanethioylprop-2-enoate?
The canonical SMILES for (2-methylphenyl) 2-methanethioylprop-2-enoate is C=C(C=S)C(=O)Oc1ccccc1C.
What is the InChIKey of (2-methylphenyl) 2-methanethioylprop-2-enoate?
The InChIKey is QIOYXAAWMIIXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O2S/c1-8-5-3-4-6-10(8)13-11(12)9(2)7-14/h3-7H,2H2,1H3.
What are the key properties of (2-methylphenyl) 2-methanethioylprop-2-enoate?
(2-methylphenyl) 2-methanethioylprop-2-enoate has a molecular weight of 206.27 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl) 2-methanethioylprop-2-enoate is sourced from PubChem (CID 54230018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).