(2,5-dimethylphenyl)-(furan-3-yl)methanethione

C13H12OS — CID 20976503

IUPAC(2,5-dimethylphenyl)-(furan-3-yl)methanethione
SMILESCc1ccc(C)c(C(=S)c2ccoc2)c1
InChIInChI=1S/C13H12OS/c1-9-3-4-10(2)12(7-9)13(15)11-5-6-14-8-11/h3-8H,1-2H3
InChIKeyOEUYJJZQPSLMIJ-UHFFFAOYSA-N
MW216.30 g/mol
LogP3.66
Rot. Bonds2

About (2,5-dimethylphenyl)-(furan-3-yl)methanethione

(2,5-dimethylphenyl)-(furan-3-yl)methanethione (PubChem CID 20976503) has the molecular formula C13H12OS and a molecular weight of 216.30 g/mol. Its IUPAC name is (2,5-dimethylphenyl)-(furan-3-yl)methanethione.

Molecular Properties

Compound Name(2,5-dimethylphenyl)-(furan-3-yl)methanethione
PubChem CID20976503
Molecular FormulaC13H12OS
Molecular Weight216.30 g/mol
Exact Mass216.06
IUPAC Name(2,5-dimethylphenyl)-(furan-3-yl)methanethione
SMILESCc1ccc(C)c(C(=S)c2ccoc2)c1
InChIInChI=1S/C13H12OS/c1-9-3-4-10(2)12(7-9)13(15)11-5-6-14-8-11/h3-8H,1-2H3
InChIKeyOEUYJJZQPSLMIJ-UHFFFAOYSA-N
XLogP3.66
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.30
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2-methylphenyl)-(4-methylphenyl)methanethione
CID 54442832
(Z)-1,2-bis(2,5-dimethylphenyl)ethene-1,2-diol
CID 126634568
N-[3-(2,4-dimethylphenyl)propyl]furan-3-carboxamide
CID 24532417
1-(2,5-dimethylphenyl)-1-(furan-3-yl)ethanol
CID 63950172
(2,4,6-trimethylphenyl) furan-3-carboxylate
CID 134061405
furan-3-yl-(4-methoxy-2-methylphenyl)methanone
CID 65313451
(2,5-dimethylphenyl)-(3-fluoro-4-methylphenyl)methanone
CID 43337276
(Z)-1-(2,5-dimethylphenyl)prop-1-en-1-amine
CID 144516209
aluminum tris(2,5-dimethylbenzoate)
CID 22604903
N-[(2S)-2-(furan-3-yl)-2-hydroxy-2-thiophen-2-ylethyl]-2,5-dimethylbenzamide
CID 124892781
(3,4-difluorophenyl)-(2,5-dimethylphenyl)methanone
CID 43337256
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] furan-3-carboxylate
CID 46648968

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl)-(furan-3-yl)methanethione?
The IUPAC name of (2,5-dimethylphenyl)-(furan-3-yl)methanethione (CID 20976503) is (2,5-dimethylphenyl)-(furan-3-yl)methanethione.
What is the SMILES notation for (2,5-dimethylphenyl)-(furan-3-yl)methanethione?
The canonical SMILES for (2,5-dimethylphenyl)-(furan-3-yl)methanethione is Cc1ccc(C)c(C(=S)c2ccoc2)c1.
What is the InChIKey of (2,5-dimethylphenyl)-(furan-3-yl)methanethione?
The InChIKey is OEUYJJZQPSLMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12OS/c1-9-3-4-10(2)12(7-9)13(15)11-5-6-14-8-11/h3-8H,1-2H3.
What are the key properties of (2,5-dimethylphenyl)-(furan-3-yl)methanethione?
(2,5-dimethylphenyl)-(furan-3-yl)methanethione has a molecular weight of 216.30 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl)-(furan-3-yl)methanethione is sourced from PubChem (CID 20976503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).