3-(bromomethyl)-2-fluorobenzoic acid;3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-2-fluorobenzoic acid;2-fluoro-3-methylbenzoic acid;4-methyl-6-oxo-2-sulfanyl-1H-pyridine-3-carbonitrile;oxane

C43H40BrF3N4O9S2 — CID 159731961

IUPAC3-(bromomethyl)-2-fluorobenzoic acid;3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-2-fluorobenzoic acid;2-fluoro-3-methylbenzoic acid;4-methyl-6-oxo-2-sulfanyl-1H-pyridine-3-carbonitrile;oxane
SMILESC1CCOCC1.Cc1cc(=O)[nH]c(S)c1C#N.Cc1cc(=O)[nH]c(SCc2cccc(C(=O)O)c2F)c1C#N.Cc1cccc(C(=O)O)c1F.O=C(O)c1cccc(CBr)c1F
InChIInChI=1S/C15H11FN2O3S.C8H6BrFO2.C8H7FO2.C7H6N2OS.C5H10O/c1-8-5-12(19)18-14(11(8)6-17)22-7-9-3-2-4-10(13(9)16)15(20)21;9-4-5-2-1-3-6(7(5)10)8(11)12;1-5-3-2-4-6(7(5)9)8(10)11;1-4-2-6(10)9-7(11)5(4)3-8;1-2-4-6-5-3-1/h2-5H,7H2,1H3,(H,18,19)(H,20,21);1-3H,4H2,(H,11,12);2-4H,1H3,(H,10,11);2H,1H3,(H2,9,10,11);1-5H2
InChIKeyNBIOASRPGOEHIE-UHFFFAOYSA-N
MW957.84 g/mol
LogP8.97
Rot. Bonds7

About 3-(bromomethyl)-2-fluorobenzoic acid;3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-2-fluorobenzoic acid;2-fluoro-3-methylbenzoic acid;4-methyl-6-oxo-2-sulfanyl-1H-pyridine-3-carbonitrile;oxane

3-(bromomethyl)-2-fluorobenzoic acid;3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-2-fluorobenzoic acid;2-fluoro-3-methylbenzoic acid;4-methyl-6-oxo-2-sulfanyl-1H-pyridine-3-carbonitrile;oxane (PubChem CID 159731961) has the molecular formula C43H40BrF3N4O9S2 and a molecular weight of 957.84 g/mol. Its IUPAC name is 3-(bromomethyl)-2-fluorobenzoic acid;3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-2-fluorobenzoic acid;2-fluoro-3-methylbenzoic acid;4-methyl-6-oxo-2-sulfanyl-1H-pyridine-3-carbonitrile;oxane.

Molecular Properties

Compound Name3-(bromomethyl)-2-fluorobenzoic acid;3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-2-fluorobenzoic acid;2-fluoro-3-methylbenzoic acid;4-methyl-6-oxo-2-sulfanyl-1H-pyridine-3-carbonitrile;oxane
PubChem CID159731961
Molecular FormulaC43H40BrF3N4O9S2
Molecular Weight957.84 g/mol
Exact Mass956.14
IUPAC Name3-(bromomethyl)-2-fluorobenzoic acid;3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-2-fluorobenzoic acid;2-fluoro-3-methylbenzoic acid;4-methyl-6-oxo-2-sulfanyl-1H-pyridine-3-carbonitrile;oxane
SMILESC1CCOCC1.Cc1cc(=O)[nH]c(S)c1C#N.Cc1cc(=O)[nH]c(SCc2cccc(C(=O)O)c2F)c1C#N.Cc1cccc(C(=O)O)c1F.O=C(O)c1cccc(CBr)c1F
InChIInChI=1S/C15H11FN2O3S.C8H6BrFO2.C8H7FO2.C7H6N2OS.C5H10O/c1-8-5-12(19)18-14(11(8)6-17)22-7-9-3-2-4-10(13(9)16)15(20)21;9-4-5-2-1-3-6(7(5)10)8(11)12;1-5-3-2-4-6(7(5)9)8(10)11;1-4-2-6(10)9-7(11)5(4)3-8;1-2-4-6-5-3-1/h2-5H,7H2,1H3,(H,18,19)(H,20,21);1-3H,4H2,(H,11,12);2-4H,1H3,(H,10,11);2H,1H3,(H2,9,10,11);1-5H2
InChIKeyNBIOASRPGOEHIE-UHFFFAOYSA-N
XLogP8.97
TPSA234.43 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500957.84
LogP ≤ 58.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-2-fluorobenzoic acid;3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-2-fluorobenzoic acid;2-fluoro-3-methylbenzoic acid;4-methyl-6-oxo-2-sulfanyl-1H-pyridine-3-carbonitrile;oxane?
The IUPAC name of 3-(bromomethyl)-2-fluorobenzoic acid;3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-2-fluorobenzoic acid;2-fluoro-3-methylbenzoic acid;4-methyl-6-oxo-2-sulfanyl-1H-pyridine-3-carbonitrile;oxane (CID 159731961) is 3-(bromomethyl)-2-fluorobenzoic acid;3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-2-fluorobenzoic acid;2-fluoro-3-methylbenzoic acid;4-methyl-6-oxo-2-sulfanyl-1H-pyridine-3-carbonitrile;oxane.
What is the SMILES notation for 3-(bromomethyl)-2-fluorobenzoic acid;3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-2-fluorobenzoic acid;2-fluoro-3-methylbenzoic acid;4-methyl-6-oxo-2-sulfanyl-1H-pyridine-3-carbonitrile;oxane?
The canonical SMILES for 3-(bromomethyl)-2-fluorobenzoic acid;3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-2-fluorobenzoic acid;2-fluoro-3-methylbenzoic acid;4-methyl-6-oxo-2-sulfanyl-1H-pyridine-3-carbonitrile;oxane is C1CCOCC1.Cc1cc(=O)[nH]c(S)c1C#N.Cc1cc(=O)[nH]c(SCc2cccc(C(=O)O)c2F)c1C#N.Cc1cccc(C(=O)O)c1F.O=C(O)c1cccc(CBr)c1F.
What is the InChIKey of 3-(bromomethyl)-2-fluorobenzoic acid;3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-2-fluorobenzoic acid;2-fluoro-3-methylbenzoic acid;4-methyl-6-oxo-2-sulfanyl-1H-pyridine-3-carbonitrile;oxane?
The InChIKey is NBIOASRPGOEHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2O3S.C8H6BrFO2.C8H7FO2.C7H6N2OS.C5H10O/c1-8-5-12(19)18-14(11(8)6-17)22-7-9-3-2-4-10(13(9)16)15(20)21;9-4-5-2-1-3-6(7(5)10)8(11)12;1-5-3-2-4-6(7(5)9)8(10)11;1-4-2-6(10)9-7(11)5(4)3-8;1-2-4-6-5-3-1/h2-5H,7H2,1H3,(H,18,19)(H,20,21);1-3H,4H2,(H,11,12);2-4H,1H3,(H,10,11);2H,1H3,(H2,9,10,11);1-5H2.
What are the key properties of 3-(bromomethyl)-2-fluorobenzoic acid;3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-2-fluorobenzoic acid;2-fluoro-3-methylbenzoic acid;4-methyl-6-oxo-2-sulfanyl-1H-pyridine-3-carbonitrile;oxane?
3-(bromomethyl)-2-fluorobenzoic acid;3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-2-fluorobenzoic acid;2-fluoro-3-methylbenzoic acid;4-methyl-6-oxo-2-sulfanyl-1H-pyridine-3-carbonitrile;oxane has a molecular weight of 957.84 g/mol, XLogP of 8.97, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-2-fluorobenzoic acid;3-[(3-cyano-4-methyl-6-oxo-1H-pyridin-2-yl)sulfanylmethyl]-2-fluorobenzoic acid;2-fluoro-3-methylbenzoic acid;4-methyl-6-oxo-2-sulfanyl-1H-pyridine-3-carbonitrile;oxane is sourced from PubChem (CID 159731961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).