(2R,3S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)-1,4-oxathiane 4,4-dioxide

C14H15F2N3O3S — CID 139662978

IUPAC(2R,3S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)-1,4-oxathiane 4,4-dioxide
SMILESC[C@H]1[C@](Cn2cncn2)(c2ccc(F)cc2F)OCCS1(=O)=O
InChIInChI=1S/C14H15F2N3O3S/c1-10-14(7-19-9-17-8-18-19,22-4-5-23(10,20)21)12-3-2-11(15)6-13(12)16/h2-3,6,8-10H,4-5,7H2,1H3/t10-,14+/m0/s1
InChIKeyOKYXNOPGSPOEQP-IINYFYTJSA-N
MW343.36 g/mol
LogP1.29
Rot. Bonds3

About (2R,3S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)-1,4-oxathiane 4,4-dioxide

(2R,3S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)-1,4-oxathiane 4,4-dioxide (PubChem CID 139662978) has the molecular formula C14H15F2N3O3S and a molecular weight of 343.36 g/mol. Its IUPAC name is (2R,3S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)-1,4-oxathiane 4,4-dioxide.

Molecular Properties

Compound Name(2R,3S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)-1,4-oxathiane 4,4-dioxide
PubChem CID139662978
Molecular FormulaC14H15F2N3O3S
Molecular Weight343.36 g/mol
Exact Mass343.08
IUPAC Name(2R,3S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)-1,4-oxathiane 4,4-dioxide
SMILESC[C@H]1[C@](Cn2cncn2)(c2ccc(F)cc2F)OCCS1(=O)=O
InChIInChI=1S/C14H15F2N3O3S/c1-10-14(7-19-9-17-8-18-19,22-4-5-23(10,20)21)12-3-2-11(15)6-13(12)16/h2-3,6,8-10H,4-5,7H2,1H3/t10-,14+/m0/s1
InChIKeyOKYXNOPGSPOEQP-IINYFYTJSA-N
XLogP1.29
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[2-(2,4-difluorophenyl)-3-methyl-1,4-oxathian-2-yl]methyl]-1,2,4-triazole
CID 67813564
1-[[(2R,3S,4R)-2-(2,4-difluorophenyl)-3,4-dimethyloxetan-2-yl]methyl]-1,2,4-triazole
CID 57226351
(4R,5S)-5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 10266430
1-[(2R,3R)-3-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-ylmethyl)oxiran-2-yl]-1,2,4-triazole
CID 11833631
1-[[2-(2,4-difluorophenyl)-4-methyloxetan-2-yl]methyl]-1,2,4-triazole
CID 15008578
1-[[2-(2,4-difluorophenyl)oxan-2-yl]methyl]-1,2,4-triazole
CID 172701548
1-[[2-(2,4-difluorophenyl)-3,3-dimethyloxetan-2-yl]methyl]-1,2,4-triazole
CID 15008590
[(4S,5S)-5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]-[2-fluoro-4-(trifluoromethyl)phenyl]methanone
CID 102059564
1-[[(2R)-2-(2,4-difluorophenyl)-4-methylideneoxolan-2-yl]methyl]-1,2,4-triazole
CID 102443432
1-[(5R)-5-(2,4-difluorophenyl)-4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 67867744
[(2R)-4-(2,4-difluorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-2-yl]methanol
CID 70972074
[(2R,3R)-2-(2,4-difluorophenyl)-6-hydroxy-3-methyl-2-(1,2,4-triazol-1-ylmethyl)morpholin-4-yl]-[4-(trifluoromethyl)phenyl]methanone;ethanolate
CID 159667249

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)-1,4-oxathiane 4,4-dioxide?
The IUPAC name of (2R,3S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)-1,4-oxathiane 4,4-dioxide (CID 139662978) is (2R,3S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)-1,4-oxathiane 4,4-dioxide.
What is the SMILES notation for (2R,3S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)-1,4-oxathiane 4,4-dioxide?
The canonical SMILES for (2R,3S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)-1,4-oxathiane 4,4-dioxide is C[C@H]1[C@](Cn2cncn2)(c2ccc(F)cc2F)OCCS1(=O)=O.
What is the InChIKey of (2R,3S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)-1,4-oxathiane 4,4-dioxide?
The InChIKey is OKYXNOPGSPOEQP-IINYFYTJSA-N. The full InChI is InChI=1S/C14H15F2N3O3S/c1-10-14(7-19-9-17-8-18-19,22-4-5-23(10,20)21)12-3-2-11(15)6-13(12)16/h2-3,6,8-10H,4-5,7H2,1H3/t10-,14+/m0/s1.
What are the key properties of (2R,3S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)-1,4-oxathiane 4,4-dioxide?
(2R,3S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)-1,4-oxathiane 4,4-dioxide has a molecular weight of 343.36 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(2,4-difluorophenyl)-3-methyl-2-(1,2,4-triazol-1-ylmethyl)-1,4-oxathiane 4,4-dioxide is sourced from PubChem (CID 139662978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).