2-methylprop-2-enoic acid;4-(4-sulfanylphenoxy)benzenethiol

C16H16O3S2 — CID 158650203

IUPAC2-methylprop-2-enoic acid;4-(4-sulfanylphenoxy)benzenethiol
SMILESC=C(C)C(=O)O.Sc1ccc(Oc2ccc(S)cc2)cc1
InChIInChI=1S/C12H10OS2.C4H6O2/c14-11-5-1-9(2-6-11)13-10-3-7-12(15)8-4-10;1-3(2)4(5)6/h1-8,14-15H;1H2,2H3,(H,5,6)
InChIKeyIBLMHPGFHBSFTM-UHFFFAOYSA-N
MW320.44 g/mol
LogP4.70
Rot. Bonds3

About 2-methylprop-2-enoic acid;4-(4-sulfanylphenoxy)benzenethiol

2-methylprop-2-enoic acid;4-(4-sulfanylphenoxy)benzenethiol (PubChem CID 158650203) has the molecular formula C16H16O3S2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 2-methylprop-2-enoic acid;4-(4-sulfanylphenoxy)benzenethiol.

Molecular Properties

Compound Name2-methylprop-2-enoic acid;4-(4-sulfanylphenoxy)benzenethiol
PubChem CID158650203
Molecular FormulaC16H16O3S2
Molecular Weight320.44 g/mol
Exact Mass320.05
IUPAC Name2-methylprop-2-enoic acid;4-(4-sulfanylphenoxy)benzenethiol
SMILESC=C(C)C(=O)O.Sc1ccc(Oc2ccc(S)cc2)cc1
InChIInChI=1S/C12H10OS2.C4H6O2/c14-11-5-1-9(2-6-11)13-10-3-7-12(15)8-4-10;1-3(2)4(5)6/h1-8,14-15H;1H2,2H3,(H,5,6)
InChIKeyIBLMHPGFHBSFTM-UHFFFAOYSA-N
XLogP4.70
TPSA46.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enoic acid;4-(4-sulfanylphenoxy)benzenethiol?
The IUPAC name of 2-methylprop-2-enoic acid;4-(4-sulfanylphenoxy)benzenethiol (CID 158650203) is 2-methylprop-2-enoic acid;4-(4-sulfanylphenoxy)benzenethiol.
What is the SMILES notation for 2-methylprop-2-enoic acid;4-(4-sulfanylphenoxy)benzenethiol?
The canonical SMILES for 2-methylprop-2-enoic acid;4-(4-sulfanylphenoxy)benzenethiol is C=C(C)C(=O)O.Sc1ccc(Oc2ccc(S)cc2)cc1.
What is the InChIKey of 2-methylprop-2-enoic acid;4-(4-sulfanylphenoxy)benzenethiol?
The InChIKey is IBLMHPGFHBSFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10OS2.C4H6O2/c14-11-5-1-9(2-6-11)13-10-3-7-12(15)8-4-10;1-3(2)4(5)6/h1-8,14-15H;1H2,2H3,(H,5,6).
What are the key properties of 2-methylprop-2-enoic acid;4-(4-sulfanylphenoxy)benzenethiol?
2-methylprop-2-enoic acid;4-(4-sulfanylphenoxy)benzenethiol has a molecular weight of 320.44 g/mol, XLogP of 4.70, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enoic acid;4-(4-sulfanylphenoxy)benzenethiol is sourced from PubChem (CID 158650203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).