methyl 6-[(E)-2-phenylethenyl]-2H-thiopyran-3-carboxylate

C15H14O2S — CID 102420829

IUPACmethyl 6-[(E)-2-phenylethenyl]-2H-thiopyran-3-carboxylate
SMILESCOC(=O)C1=CC=C(/C=C/c2ccccc2)SC1
InChIInChI=1S/C15H14O2S/c1-17-15(16)13-8-10-14(18-11-13)9-7-12-5-3-2-4-6-12/h2-10H,11H2,1H3/b9-7+
InChIKeyBHCVSQLSSQPGSD-VQHVLOKHSA-N
MW258.34 g/mol
LogP3.43
Rot. Bonds3

About methyl 6-[(E)-2-phenylethenyl]-2H-thiopyran-3-carboxylate

methyl 6-[(E)-2-phenylethenyl]-2H-thiopyran-3-carboxylate (PubChem CID 102420829) has the molecular formula C15H14O2S and a molecular weight of 258.34 g/mol. Its IUPAC name is methyl 6-[(E)-2-phenylethenyl]-2H-thiopyran-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(E)-2-phenylethenyl]-2H-thiopyran-3-carboxylate
PubChem CID102420829
Molecular FormulaC15H14O2S
Molecular Weight258.34 g/mol
Exact Mass258.07
IUPAC Namemethyl 6-[(E)-2-phenylethenyl]-2H-thiopyran-3-carboxylate
SMILESCOC(=O)C1=CC=C(/C=C/c2ccccc2)SC1
InChIInChI=1S/C15H14O2S/c1-17-15(16)13-8-10-14(18-11-13)9-7-12-5-3-2-4-6-12/h2-10H,11H2,1H3/b9-7+
InChIKeyBHCVSQLSSQPGSD-VQHVLOKHSA-N
XLogP3.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 6-[(E)-2-phenylethenyl]-2,3-dihydro-1,4-dioxine-5-carboxylate
CID 11043032
acetic acid;stilbene
CID 172803728
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
methyl 2-methoxy-5-[(E)-2-phenylethenyl]benzoate
CID 155479645
methyl 2-amino-5-(2-phenylethenyl)benzoate
CID 70119663
methyl 2-[(E)-3-phenylprop-2-enoyl]benzoate
CID 10333131
dimethyl benzene-1,2-dicarboxylate;methyl (E)-3-phenylprop-2-enoate
CID 19966781
methyl 5-methyl-2-(2-phenylethenyl)-1,3-oxazole-4-carboxylate
CID 139896442
4-[(E)-2-(4-methoxycarbonylphenyl)ethenyl]benzoic acid
CID 59310556
methyl (E,2E)-2-benzylidene-4-phenylbut-3-enoate
CID 23634618
methyl 4-oxo-6-[(E)-2-phenylethenyl]pyran-2-carboxylate
CID 162787655
dimethyl 3-[(E)-2-phenylethenyl]pyridine-2,4-dicarboxylate
CID 50915747

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(E)-2-phenylethenyl]-2H-thiopyran-3-carboxylate?
The IUPAC name of methyl 6-[(E)-2-phenylethenyl]-2H-thiopyran-3-carboxylate (CID 102420829) is methyl 6-[(E)-2-phenylethenyl]-2H-thiopyran-3-carboxylate.
What is the SMILES notation for methyl 6-[(E)-2-phenylethenyl]-2H-thiopyran-3-carboxylate?
The canonical SMILES for methyl 6-[(E)-2-phenylethenyl]-2H-thiopyran-3-carboxylate is COC(=O)C1=CC=C(/C=C/c2ccccc2)SC1.
What is the InChIKey of methyl 6-[(E)-2-phenylethenyl]-2H-thiopyran-3-carboxylate?
The InChIKey is BHCVSQLSSQPGSD-VQHVLOKHSA-N. The full InChI is InChI=1S/C15H14O2S/c1-17-15(16)13-8-10-14(18-11-13)9-7-12-5-3-2-4-6-12/h2-10H,11H2,1H3/b9-7+.
What are the key properties of methyl 6-[(E)-2-phenylethenyl]-2H-thiopyran-3-carboxylate?
methyl 6-[(E)-2-phenylethenyl]-2H-thiopyran-3-carboxylate has a molecular weight of 258.34 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(E)-2-phenylethenyl]-2H-thiopyran-3-carboxylate is sourced from PubChem (CID 102420829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).