1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;methyl 2-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]sulfanyl]acetate;methyl 2-sulfanylacetate

C36H31BrF8N10O6S2 — CID 160689795

About 1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;methyl 2-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]sulfanyl]acetate;methyl 2-sulfanylacetate

1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;methyl 2-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]sulfanyl]acetate;methyl 2-sulfanylacetate (PubChem CID 160689795) has the molecular formula C36H31BrF8N10O6S2 and a molecular weight of 995.73 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;methyl 2-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]sulfanyl]acetate;methyl 2-sulfanylacetate.

Molecular Properties

• Compound Name: 1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;methyl 2-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]sulfanyl]acetate;methyl 2-sulfanylacetate
• PubChem CID: 160689795
• Molecular Formula: C36H31BrF8N10O6S2
• Molecular Weight: 995.73 g/mol
• Exact Mass: 994.09
• IUPAC Name: 1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;methyl 2-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]sulfanyl]acetate;methyl 2-sulfanylacetate
• SMILES: COC(=O)CS.COC(=O)CSc1ccc(C(F)(F)C(O)(Cn2cnnn2)c2ccc(F)cc2F)nc1.OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(Br)cn1
• InChI: InChI=1S/C18H15F4N5O3S.C15H10BrF4N5O.C3H6O2S/c1-30-16(28)8-31-12-3-5-15(23-7-12)18(21,22)17(29,9-27-10-24-25-26-27)13-4-2-11(19)6-14(13)20;16-9-1-4-13(21-6-9)15(19,20)14(26,7-25-8-22-23-24-25)11-3-2-10(17)5-12(11)18;1-5-3(4)2-6/h2-7,10,29H,8-9H2,1H3;1-6,8,26H,7H2;6H,2H2,1H3
• InChIKey: RPGHITWJPQFHDU-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 206.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	995.73
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;methyl 2-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]sulfanyl]acetate;methyl 2-sulfanylacetate?

The IUPAC name of 1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;methyl 2-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]sulfanyl]acetate;methyl 2-sulfanylacetate (CID 160689795) is 1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;methyl 2-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]sulfanyl]acetate;methyl 2-sulfanylacetate.

What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;methyl 2-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]sulfanyl]acetate;methyl 2-sulfanylacetate?

The canonical SMILES for 1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;methyl 2-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]sulfanyl]acetate;methyl 2-sulfanylacetate is COC(=O)CS.COC(=O)CSc1ccc(C(F)(F)C(O)(Cn2cnnn2)c2ccc(F)cc2F)nc1.OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(Br)cn1.

What is the InChIKey of 1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;methyl 2-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]sulfanyl]acetate;methyl 2-sulfanylacetate?

The InChIKey is RPGHITWJPQFHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F4N5O3S.C15H10BrF4N5O.C3H6O2S/c1-30-16(28)8-31-12-3-5-15(23-7-12)18(21,22)17(29,9-27-10-24-25-26-27)13-4-2-11(19)6-14(13)20;16-9-1-4-13(21-6-9)15(19,20)14(26,7-25-8-22-23-24-25)11-3-2-10(17)5-12(11)18;1-5-3(4)2-6/h2-7,10,29H,8-9H2,1H3;1-6,8,26H,7H2;6H,2H2,1H3.

What are the key properties of 1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;methyl 2-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]sulfanyl]acetate;methyl 2-sulfanylacetate?

1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;methyl 2-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]sulfanyl]acetate;methyl 2-sulfanylacetate has a molecular weight of 995.73 g/mol, XLogP of 5.17, 14 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol;methyl 2-[[6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(tetrazol-1-yl)propyl]-3-pyridinyl]sulfanyl]acetate;methyl 2-sulfanylacetate is sourced from PubChem (CID 160689795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).