2-[(2,2-dimethyl-1,3-dihydroinden-4-yl)sulfanylmethyl]-3,4-difluorobenzoic acid

C19H18F2O2S — CID 151903898

IUPAC2-[(2,2-dimethyl-1,3-dihydroinden-4-yl)sulfanylmethyl]-3,4-difluorobenzoic acid
SMILESCC1(C)Cc2cccc(SCc3c(C(=O)O)ccc(F)c3F)c2C1
InChIInChI=1S/C19H18F2O2S/c1-19(2)8-11-4-3-5-16(13(11)9-19)24-10-14-12(18(22)23)6-7-15(20)17(14)21/h3-7H,8-10H2,1-2H3,(H,22,23)
InChIKeySTIIEUAFQWFGBH-UHFFFAOYSA-N
MW348.41 g/mol
LogP5.08
Rot. Bonds4

About 2-[(2,2-dimethyl-1,3-dihydroinden-4-yl)sulfanylmethyl]-3,4-difluorobenzoic acid

2-[(2,2-dimethyl-1,3-dihydroinden-4-yl)sulfanylmethyl]-3,4-difluorobenzoic acid (PubChem CID 151903898) has the molecular formula C19H18F2O2S and a molecular weight of 348.41 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-1,3-dihydroinden-4-yl)sulfanylmethyl]-3,4-difluorobenzoic acid.

Molecular Properties

Compound Name2-[(2,2-dimethyl-1,3-dihydroinden-4-yl)sulfanylmethyl]-3,4-difluorobenzoic acid
PubChem CID151903898
Molecular FormulaC19H18F2O2S
Molecular Weight348.41 g/mol
Exact Mass348.10
IUPAC Name2-[(2,2-dimethyl-1,3-dihydroinden-4-yl)sulfanylmethyl]-3,4-difluorobenzoic acid
SMILESCC1(C)Cc2cccc(SCc3c(C(=O)O)ccc(F)c3F)c2C1
InChIInChI=1S/C19H18F2O2S/c1-19(2)8-11-4-3-5-16(13(11)9-19)24-10-14-12(18(22)23)6-7-15(20)17(14)21/h3-7H,8-10H2,1-2H3,(H,22,23)
InChIKeySTIIEUAFQWFGBH-UHFFFAOYSA-N
XLogP5.08
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.41
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyl-1,3-dihydroinden-4-yl)sulfanylmethyl]-3,4-difluorobenzoic acid?
The IUPAC name of 2-[(2,2-dimethyl-1,3-dihydroinden-4-yl)sulfanylmethyl]-3,4-difluorobenzoic acid (CID 151903898) is 2-[(2,2-dimethyl-1,3-dihydroinden-4-yl)sulfanylmethyl]-3,4-difluorobenzoic acid.
What is the SMILES notation for 2-[(2,2-dimethyl-1,3-dihydroinden-4-yl)sulfanylmethyl]-3,4-difluorobenzoic acid?
The canonical SMILES for 2-[(2,2-dimethyl-1,3-dihydroinden-4-yl)sulfanylmethyl]-3,4-difluorobenzoic acid is CC1(C)Cc2cccc(SCc3c(C(=O)O)ccc(F)c3F)c2C1.
What is the InChIKey of 2-[(2,2-dimethyl-1,3-dihydroinden-4-yl)sulfanylmethyl]-3,4-difluorobenzoic acid?
The InChIKey is STIIEUAFQWFGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2O2S/c1-19(2)8-11-4-3-5-16(13(11)9-19)24-10-14-12(18(22)23)6-7-15(20)17(14)21/h3-7H,8-10H2,1-2H3,(H,22,23).
What are the key properties of 2-[(2,2-dimethyl-1,3-dihydroinden-4-yl)sulfanylmethyl]-3,4-difluorobenzoic acid?
2-[(2,2-dimethyl-1,3-dihydroinden-4-yl)sulfanylmethyl]-3,4-difluorobenzoic acid has a molecular weight of 348.41 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethyl-1,3-dihydroinden-4-yl)sulfanylmethyl]-3,4-difluorobenzoic acid is sourced from PubChem (CID 151903898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).