O-[(3-ethenylphenyl)methyl] thiophene-2-carbothioate

C14H12OS2 — CID 176729408

IUPACO-[(3-ethenylphenyl)methyl] thiophene-2-carbothioate
SMILESC=Cc1cccc(COC(=S)c2cccs2)c1
InChIInChI=1S/C14H12OS2/c1-2-11-5-3-6-12(9-11)10-15-14(16)13-7-4-8-17-13/h2-9H,1,10H2
InChIKeyZODQWNWUYKMLFL-UHFFFAOYSA-N
MW260.38 g/mol
LogP4.28
Rot. Bonds4

About O-[(3-ethenylphenyl)methyl] thiophene-2-carbothioate

O-[(3-ethenylphenyl)methyl] thiophene-2-carbothioate (PubChem CID 176729408) has the molecular formula C14H12OS2 and a molecular weight of 260.38 g/mol. Its IUPAC name is O-[(3-ethenylphenyl)methyl] thiophene-2-carbothioate.

Molecular Properties

Compound NameO-[(3-ethenylphenyl)methyl] thiophene-2-carbothioate
PubChem CID176729408
Molecular FormulaC14H12OS2
Molecular Weight260.38 g/mol
Exact Mass260.03
IUPAC NameO-[(3-ethenylphenyl)methyl] thiophene-2-carbothioate
SMILESC=Cc1cccc(COC(=S)c2cccs2)c1
InChIInChI=1S/C14H12OS2/c1-2-11-5-3-6-12(9-11)10-15-14(16)13-7-4-8-17-13/h2-9H,1,10H2
InChIKeyZODQWNWUYKMLFL-UHFFFAOYSA-N
XLogP4.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

O-[(3-ethenylphenyl)methyl]hydroxylamine
CID 100921787
(3-ethenylphenyl)methyl butanoate
CID 89419306
1-ethenyl-3-(phenylmethoxymethyl)benzene
CID 10443616
(3-ethenylphenyl)methyl 2-isocyanoacetate
CID 164760854
O-(2-aminoethyl) thiophene-2-carbothioate;hydrochloride
CID 158366596
(3-aminophenyl)methyl thiophene-2-carboxylate
CID 175305802
1-ethenyl-3-[2-[2-[(3-ethenylphenyl)methoxy]ethoxymethoxy]ethoxymethyl]benzene
CID 159641511
1-ethenyl-3-(2,2,2-trifluoroethoxymethyl)benzene
CID 86122980
2-[carboxymethyl-[(3-ethenylphenyl)methyl]amino]acetic acid
CID 11979845
(3-ethenylphenyl)methylphosphanium chloride
CID 159346927
(3-ethenylphenyl)methyl prop-2-enoate;[2-[1,1,1,3,3,3-hexafluoro-2-(2-prop-2-enoyloxyphenyl)propan-2-yl]phenyl] prop-2-enoate
CID 159639442
1,3,5-tribromo-2-[(3-ethenylphenyl)methoxy]benzene
CID 139773230

Frequently Asked Questions

What is the IUPAC name of O-[(3-ethenylphenyl)methyl] thiophene-2-carbothioate?
The IUPAC name of O-[(3-ethenylphenyl)methyl] thiophene-2-carbothioate (CID 176729408) is O-[(3-ethenylphenyl)methyl] thiophene-2-carbothioate.
What is the SMILES notation for O-[(3-ethenylphenyl)methyl] thiophene-2-carbothioate?
The canonical SMILES for O-[(3-ethenylphenyl)methyl] thiophene-2-carbothioate is C=Cc1cccc(COC(=S)c2cccs2)c1.
What is the InChIKey of O-[(3-ethenylphenyl)methyl] thiophene-2-carbothioate?
The InChIKey is ZODQWNWUYKMLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12OS2/c1-2-11-5-3-6-12(9-11)10-15-14(16)13-7-4-8-17-13/h2-9H,1,10H2.
What are the key properties of O-[(3-ethenylphenyl)methyl] thiophene-2-carbothioate?
O-[(3-ethenylphenyl)methyl] thiophene-2-carbothioate has a molecular weight of 260.38 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(3-ethenylphenyl)methyl] thiophene-2-carbothioate is sourced from PubChem (CID 176729408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).