O-(4-methylphenyl) furan-2-carbothioate

C12H10O2S — CID 100928361

IUPACO-(4-methylphenyl) furan-2-carbothioate
SMILESCc1ccc(OC(=S)c2ccco2)cc1
InChIInChI=1S/C12H10O2S/c1-9-4-6-10(7-5-9)14-12(15)11-3-2-8-13-11/h2-8H,1H3
InChIKeyVCBLZERFSSFCPJ-UHFFFAOYSA-N
MW218.28 g/mol
LogP3.34
Rot. Bonds2

About O-(4-methylphenyl) furan-2-carbothioate

O-(4-methylphenyl) furan-2-carbothioate (PubChem CID 100928361) has the molecular formula C12H10O2S and a molecular weight of 218.28 g/mol. Its IUPAC name is O-(4-methylphenyl) furan-2-carbothioate.

Molecular Properties

Compound NameO-(4-methylphenyl) furan-2-carbothioate
PubChem CID100928361
Molecular FormulaC12H10O2S
Molecular Weight218.28 g/mol
Exact Mass218.04
IUPAC NameO-(4-methylphenyl) furan-2-carbothioate
SMILESCc1ccc(OC(=S)c2ccco2)cc1
InChIInChI=1S/C12H10O2S/c1-9-4-6-10(7-5-9)14-12(15)11-3-2-8-13-11/h2-8H,1H3
InChIKeyVCBLZERFSSFCPJ-UHFFFAOYSA-N
XLogP3.34
TPSA22.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 53.34
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

[4-[(Z)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] furan-2-carboxylate
CID 7285122
1-(furan-2-yl)-2-(4-methylphenoxy)ethanone
CID 43413085
(4-methylphenyl) 4-(furan-2-carbonylamino)benzoate
CID 23995743
(4-propan-2-ylphenyl) furan-2-carboxylate
CID 723691
carbon monoxide;[furan-2-yl-(4-methoxyphenoxy)methylidene]chromium
CID 134877716
furan-2-yl-(3-methylpyridin-1-ium-1-yl)methanethione
CID 101216801
(Z)-1-(furan-2-yl)-3-(4-methylphenyl)prop-2-en-1-one
CID 92909359
[4-[[4-(4-methylphenyl)-2-oxobutyl]iminomethyl]phenyl] furan-2-carboxylate
CID 58422780
[4-(furan-2-carbonylamino)phenyl] acetate
CID 1262434
N-hydroxy-N-methyl-N'-(4-methylphenyl)furan-2-carboximidamide
CID 11994827
[furan-2-yl(hydroxy)methylidene]chromium
CID 11728114
N-(furan-2-ylmethyl)-2-(4-methylphenoxy)propan-1-amine
CID 46736230

Frequently Asked Questions

What is the IUPAC name of O-(4-methylphenyl) furan-2-carbothioate?
The IUPAC name of O-(4-methylphenyl) furan-2-carbothioate (CID 100928361) is O-(4-methylphenyl) furan-2-carbothioate.
What is the SMILES notation for O-(4-methylphenyl) furan-2-carbothioate?
The canonical SMILES for O-(4-methylphenyl) furan-2-carbothioate is Cc1ccc(OC(=S)c2ccco2)cc1.
What is the InChIKey of O-(4-methylphenyl) furan-2-carbothioate?
The InChIKey is VCBLZERFSSFCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O2S/c1-9-4-6-10(7-5-9)14-12(15)11-3-2-8-13-11/h2-8H,1H3.
What are the key properties of O-(4-methylphenyl) furan-2-carbothioate?
O-(4-methylphenyl) furan-2-carbothioate has a molecular weight of 218.28 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-(4-methylphenyl) furan-2-carbothioate is sourced from PubChem (CID 100928361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).