methyl 2-[2-[(2,6-dimethylphenyl)methylsulfanyl]phenyl]-3-hydroxyprop-2-enoate

C19H20O3S — CID 67827577

IUPACmethyl 2-[2-[(2,6-dimethylphenyl)methylsulfanyl]phenyl]-3-hydroxyprop-2-enoate
SMILESCOC(=O)C(=CO)c1ccccc1SCc1c(C)cccc1C
InChIInChI=1S/C19H20O3S/c1-13-7-6-8-14(2)17(13)12-23-18-10-5-4-9-15(18)16(11-20)19(21)22-3/h4-11,20H,12H2,1-3H3
InChIKeyQXGNXSIIGMMANT-UHFFFAOYSA-N
MW328.43 g/mol
LogP4.67
Rot. Bonds5

About methyl 2-[2-[(2,6-dimethylphenyl)methylsulfanyl]phenyl]-3-hydroxyprop-2-enoate

methyl 2-[2-[(2,6-dimethylphenyl)methylsulfanyl]phenyl]-3-hydroxyprop-2-enoate (PubChem CID 67827577) has the molecular formula C19H20O3S and a molecular weight of 328.43 g/mol. Its IUPAC name is methyl 2-[2-[(2,6-dimethylphenyl)methylsulfanyl]phenyl]-3-hydroxyprop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[2-[(2,6-dimethylphenyl)methylsulfanyl]phenyl]-3-hydroxyprop-2-enoate
PubChem CID67827577
Molecular FormulaC19H20O3S
Molecular Weight328.43 g/mol
Exact Mass328.11
IUPAC Namemethyl 2-[2-[(2,6-dimethylphenyl)methylsulfanyl]phenyl]-3-hydroxyprop-2-enoate
SMILESCOC(=O)C(=CO)c1ccccc1SCc1c(C)cccc1C
InChIInChI=1S/C19H20O3S/c1-13-7-6-8-14(2)17(13)12-23-18-10-5-4-9-15(18)16(11-20)19(21)22-3/h4-11,20H,12H2,1-3H3
InChIKeyQXGNXSIIGMMANT-UHFFFAOYSA-N
XLogP4.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-[(2,6-dimethylphenyl)methylsulfanyl]phenyl]-3-methoxyprop-2-enoate
CID 54144947
methyl 2-[2-[(2,6-dimethylphenyl)methylsulfanyl]phenyl]acetate
CID 54079299
methyl 3-hydroxy-2-[2-(1-methoxy-1-oxopropan-2-yl)sulfanylphenyl]prop-2-enoate
CID 67827444
methyl 2-[(2,4,6-trimethylphenyl)methylsulfanyl]benzoate
CID 22592992
methyl 2-(2-benzylsulfanylphenyl)-3-(dimethylamino)prop-2-enoate
CID 54428106
methyl 3-methoxy-2-[2-[(3-methoxyphenyl)methylsulfanyl]phenyl]prop-2-enoate
CID 54433299
methyl 3-hydroxy-2-(2-methyl-3-pyridinyl)prop-2-enoate
CID 67860583
methyl 2-[(2-amino-3-methylphenyl)sulfanylmethyl]benzoate
CID 82975620
methyl 2-amino-3-[(2-methylphenyl)methylsulfanyl]benzoate
CID 115547596
(E)-2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]phenyl]-3-methoxyprop-2-enoic acid
CID 67827424
methyl (Z)-3-hydroxy-2-[2-[[(E)-[(3E)-3-methoxyiminobutan-2-ylidene]amino]oxymethyl]phenyl]prop-2-enoate
CID 59973026
methyl (2E)-4-chloro-2-(2-methylphenyl)penta-2,4-dienoate
CID 89174791

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(2,6-dimethylphenyl)methylsulfanyl]phenyl]-3-hydroxyprop-2-enoate?
The IUPAC name of methyl 2-[2-[(2,6-dimethylphenyl)methylsulfanyl]phenyl]-3-hydroxyprop-2-enoate (CID 67827577) is methyl 2-[2-[(2,6-dimethylphenyl)methylsulfanyl]phenyl]-3-hydroxyprop-2-enoate.
What is the SMILES notation for methyl 2-[2-[(2,6-dimethylphenyl)methylsulfanyl]phenyl]-3-hydroxyprop-2-enoate?
The canonical SMILES for methyl 2-[2-[(2,6-dimethylphenyl)methylsulfanyl]phenyl]-3-hydroxyprop-2-enoate is COC(=O)C(=CO)c1ccccc1SCc1c(C)cccc1C.
What is the InChIKey of methyl 2-[2-[(2,6-dimethylphenyl)methylsulfanyl]phenyl]-3-hydroxyprop-2-enoate?
The InChIKey is QXGNXSIIGMMANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O3S/c1-13-7-6-8-14(2)17(13)12-23-18-10-5-4-9-15(18)16(11-20)19(21)22-3/h4-11,20H,12H2,1-3H3.
What are the key properties of methyl 2-[2-[(2,6-dimethylphenyl)methylsulfanyl]phenyl]-3-hydroxyprop-2-enoate?
methyl 2-[2-[(2,6-dimethylphenyl)methylsulfanyl]phenyl]-3-hydroxyprop-2-enoate has a molecular weight of 328.43 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(2,6-dimethylphenyl)methylsulfanyl]phenyl]-3-hydroxyprop-2-enoate is sourced from PubChem (CID 67827577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).