4-[(2,4-difluorophenyl)sulfanylmethyl]-3-methylbenzoic acid

C15H12F2O2S — CID 114485858

IUPAC4-[(2,4-difluorophenyl)sulfanylmethyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1CSc1ccc(F)cc1F
InChIInChI=1S/C15H12F2O2S/c1-9-6-10(15(18)19)2-3-11(9)8-20-14-5-4-12(16)7-13(14)17/h2-7H,8H2,1H3,(H,18,19)
InChIKeyDDEGIYVSKQWKJM-UHFFFAOYSA-N
MW294.32 g/mol
LogP4.26
Rot. Bonds4

About 4-[(2,4-difluorophenyl)sulfanylmethyl]-3-methylbenzoic acid

4-[(2,4-difluorophenyl)sulfanylmethyl]-3-methylbenzoic acid (PubChem CID 114485858) has the molecular formula C15H12F2O2S and a molecular weight of 294.32 g/mol. Its IUPAC name is 4-[(2,4-difluorophenyl)sulfanylmethyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[(2,4-difluorophenyl)sulfanylmethyl]-3-methylbenzoic acid
PubChem CID114485858
Molecular FormulaC15H12F2O2S
Molecular Weight294.32 g/mol
Exact Mass294.05
IUPAC Name4-[(2,4-difluorophenyl)sulfanylmethyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1CSc1ccc(F)cc1F
InChIInChI=1S/C15H12F2O2S/c1-9-6-10(15(18)19)2-3-11(9)8-20-14-5-4-12(16)7-13(14)17/h2-7H,8H2,1H3,(H,18,19)
InChIKeyDDEGIYVSKQWKJM-UHFFFAOYSA-N
XLogP4.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2,4-difluorophenyl)sulfanyl-3-methylbenzoic acid
CID 63513166
3-methyl-4-[(2-methylphenyl)methylsulfanyl]benzoic acid
CID 63513168
4-fluoro-3-[(2-methylphenyl)methylsulfanyl]benzoic acid
CID 80557072
4-benzylsulfanyl-3-fluorobenzoic acid
CID 55106473
3-[(2,4-difluorophenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 43244559
3-[(4-amino-2-fluorophenyl)sulfanylmethyl]-4-fluorobenzoic acid
CID 107452029
4-(fluoromethyl)-3-methylbenzoic acid
CID 91883690
5-fluoro-2-[(4-fluoro-2-methylphenyl)methylsulfanyl]aniline
CID 114346132
4-fluoro-3-[(2-fluorophenyl)sulfanylmethyl]benzoic acid
CID 63098399
3-bromo-4-[(2-fluorophenyl)sulfanylmethyl]benzoic acid
CID 102765667
4-[(2-amino-5-fluorophenyl)sulfanylmethyl]-3-bromobenzoic acid
CID 102765890
2-[(4-fluoro-2-methylphenyl)methylsulfanyl]phenol
CID 113411833

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-difluorophenyl)sulfanylmethyl]-3-methylbenzoic acid?
The IUPAC name of 4-[(2,4-difluorophenyl)sulfanylmethyl]-3-methylbenzoic acid (CID 114485858) is 4-[(2,4-difluorophenyl)sulfanylmethyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[(2,4-difluorophenyl)sulfanylmethyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[(2,4-difluorophenyl)sulfanylmethyl]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1CSc1ccc(F)cc1F.
What is the InChIKey of 4-[(2,4-difluorophenyl)sulfanylmethyl]-3-methylbenzoic acid?
The InChIKey is DDEGIYVSKQWKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2O2S/c1-9-6-10(15(18)19)2-3-11(9)8-20-14-5-4-12(16)7-13(14)17/h2-7H,8H2,1H3,(H,18,19).
What are the key properties of 4-[(2,4-difluorophenyl)sulfanylmethyl]-3-methylbenzoic acid?
4-[(2,4-difluorophenyl)sulfanylmethyl]-3-methylbenzoic acid has a molecular weight of 294.32 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-difluorophenyl)sulfanylmethyl]-3-methylbenzoic acid is sourced from PubChem (CID 114485858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).