(2-methylsulfanylphenyl)-[4-(trifluoromethyl)thiophen-3-yl]methanone

C13H9F3OS2 — CID 112745680

IUPAC(2-methylsulfanylphenyl)-[4-(trifluoromethyl)thiophen-3-yl]methanone
SMILESCSc1ccccc1C(=O)c1cscc1C(F)(F)F
InChIInChI=1S/C13H9F3OS2/c1-18-11-5-3-2-4-8(11)12(17)9-6-19-7-10(9)13(14,15)16/h2-7H,1H3
InChIKeyNCSBZGUIUJXJAJ-UHFFFAOYSA-N
MW302.34 g/mol
LogP4.72
Rot. Bonds3

About (2-methylsulfanylphenyl)-[4-(trifluoromethyl)thiophen-3-yl]methanone

(2-methylsulfanylphenyl)-[4-(trifluoromethyl)thiophen-3-yl]methanone (PubChem CID 112745680) has the molecular formula C13H9F3OS2 and a molecular weight of 302.34 g/mol. Its IUPAC name is (2-methylsulfanylphenyl)-[4-(trifluoromethyl)thiophen-3-yl]methanone.

Molecular Properties

Compound Name(2-methylsulfanylphenyl)-[4-(trifluoromethyl)thiophen-3-yl]methanone
PubChem CID112745680
Molecular FormulaC13H9F3OS2
Molecular Weight302.34 g/mol
Exact Mass302.00
IUPAC Name(2-methylsulfanylphenyl)-[4-(trifluoromethyl)thiophen-3-yl]methanone
SMILESCSc1ccccc1C(=O)c1cscc1C(F)(F)F
InChIInChI=1S/C13H9F3OS2/c1-18-11-5-3-2-4-8(11)12(17)9-6-19-7-10(9)13(14,15)16/h2-7H,1H3
InChIKeyNCSBZGUIUJXJAJ-UHFFFAOYSA-N
XLogP4.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,5-bis(2-methylsulfanylbenzoyl)terephthalic acid
CID 23586491
(2-methylsulfanylphenyl)-phenylmethanone
CID 14145188
ethane;4-(trifluoromethyl)thiophene-3-carboxylic acid
CID 91615060
(2-methylsulfanylphenyl)-(5-methylthiophen-2-yl)methanone
CID 79215169
[2-fluoro-6-(trifluoromethyl)phenyl]methyl 2-methylsulfanylbenzoate
CID 91715797
(5-bromothiophen-2-yl)-(2-methylsulfanylphenyl)methanone
CID 79214842
2-methylsulfanylbenzoate
CID 6932478
(2-methylsulfanylphenyl)-(2-propan-2-yloxyphenyl)methanone
CID 115788569
(2,4-dichlorophenyl)-(2-methylsulfanylphenyl)methanone
CID 79214960
methyl 2-methylsulfanyl-6-(trifluoromethyl)benzoate
CID 91880964
(4-bromonaphthalen-1-yl)-(2-methylsulfanylphenyl)methanone
CID 79593292
2-methyl-1-(2-methylsulfanylphenyl)propan-1-one
CID 19361702

Frequently Asked Questions

What is the IUPAC name of (2-methylsulfanylphenyl)-[4-(trifluoromethyl)thiophen-3-yl]methanone?
The IUPAC name of (2-methylsulfanylphenyl)-[4-(trifluoromethyl)thiophen-3-yl]methanone (CID 112745680) is (2-methylsulfanylphenyl)-[4-(trifluoromethyl)thiophen-3-yl]methanone.
What is the SMILES notation for (2-methylsulfanylphenyl)-[4-(trifluoromethyl)thiophen-3-yl]methanone?
The canonical SMILES for (2-methylsulfanylphenyl)-[4-(trifluoromethyl)thiophen-3-yl]methanone is CSc1ccccc1C(=O)c1cscc1C(F)(F)F.
What is the InChIKey of (2-methylsulfanylphenyl)-[4-(trifluoromethyl)thiophen-3-yl]methanone?
The InChIKey is NCSBZGUIUJXJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3OS2/c1-18-11-5-3-2-4-8(11)12(17)9-6-19-7-10(9)13(14,15)16/h2-7H,1H3.
What are the key properties of (2-methylsulfanylphenyl)-[4-(trifluoromethyl)thiophen-3-yl]methanone?
(2-methylsulfanylphenyl)-[4-(trifluoromethyl)thiophen-3-yl]methanone has a molecular weight of 302.34 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylsulfanylphenyl)-[4-(trifluoromethyl)thiophen-3-yl]methanone is sourced from PubChem (CID 112745680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).