[(2S,3R,4S,5R,6S)-5-azido-4-fluoro-3-methyl-6-(4-methylphenyl)sulfanyloxan-2-yl]methanol

C14H18FN3O2S — CID 167557263

IUPAC[(2S,3R,4S,5R,6S)-5-azido-4-fluoro-3-methyl-6-(4-methylphenyl)sulfanyloxan-2-yl]methanol
SMILESCc1ccc(S[C@@H]2O[C@H](CO)[C@@H](C)[C@H](F)[C@H]2N=[N+]=[N-])cc1
InChIInChI=1S/C14H18FN3O2S/c1-8-3-5-10(6-4-8)21-14-13(17-18-16)12(15)9(2)11(7-19)20-14/h3-6,9,11-14,19H,7H2,1-2H3/t9-,11-,12+,13-,14+/m1/s1
InChIKeyDECGFIRWFXAEND-LPUQOGTASA-N
MW311.38 g/mol
LogP3.46
Rot. Bonds4

About [(2S,3R,4S,5R,6S)-5-azido-4-fluoro-3-methyl-6-(4-methylphenyl)sulfanyloxan-2-yl]methanol

[(2S,3R,4S,5R,6S)-5-azido-4-fluoro-3-methyl-6-(4-methylphenyl)sulfanyloxan-2-yl]methanol (PubChem CID 167557263) has the molecular formula C14H18FN3O2S and a molecular weight of 311.38 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6S)-5-azido-4-fluoro-3-methyl-6-(4-methylphenyl)sulfanyloxan-2-yl]methanol.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6S)-5-azido-4-fluoro-3-methyl-6-(4-methylphenyl)sulfanyloxan-2-yl]methanol
PubChem CID167557263
Molecular FormulaC14H18FN3O2S
Molecular Weight311.38 g/mol
Exact Mass311.11
IUPAC Name[(2S,3R,4S,5R,6S)-5-azido-4-fluoro-3-methyl-6-(4-methylphenyl)sulfanyloxan-2-yl]methanol
SMILESCc1ccc(S[C@@H]2O[C@H](CO)[C@@H](C)[C@H](F)[C@H]2N=[N+]=[N-])cc1
InChIInChI=1S/C14H18FN3O2S/c1-8-3-5-10(6-4-8)21-14-13(17-18-16)12(15)9(2)11(7-19)20-14/h3-6,9,11-14,19H,7H2,1-2H3/t9-,11-,12+,13-,14+/m1/s1
InChIKeyDECGFIRWFXAEND-LPUQOGTASA-N
XLogP3.46
TPSA78.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6S)-5-azido-4-fluoro-3-methyl-6-(4-methylphenyl)sulfanyloxan-2-yl]methanol?
The IUPAC name of [(2S,3R,4S,5R,6S)-5-azido-4-fluoro-3-methyl-6-(4-methylphenyl)sulfanyloxan-2-yl]methanol (CID 167557263) is [(2S,3R,4S,5R,6S)-5-azido-4-fluoro-3-methyl-6-(4-methylphenyl)sulfanyloxan-2-yl]methanol.
What is the SMILES notation for [(2S,3R,4S,5R,6S)-5-azido-4-fluoro-3-methyl-6-(4-methylphenyl)sulfanyloxan-2-yl]methanol?
The canonical SMILES for [(2S,3R,4S,5R,6S)-5-azido-4-fluoro-3-methyl-6-(4-methylphenyl)sulfanyloxan-2-yl]methanol is Cc1ccc(S[C@@H]2O[C@H](CO)[C@@H](C)[C@H](F)[C@H]2N=[N+]=[N-])cc1.
What is the InChIKey of [(2S,3R,4S,5R,6S)-5-azido-4-fluoro-3-methyl-6-(4-methylphenyl)sulfanyloxan-2-yl]methanol?
The InChIKey is DECGFIRWFXAEND-LPUQOGTASA-N. The full InChI is InChI=1S/C14H18FN3O2S/c1-8-3-5-10(6-4-8)21-14-13(17-18-16)12(15)9(2)11(7-19)20-14/h3-6,9,11-14,19H,7H2,1-2H3/t9-,11-,12+,13-,14+/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6S)-5-azido-4-fluoro-3-methyl-6-(4-methylphenyl)sulfanyloxan-2-yl]methanol?
[(2S,3R,4S,5R,6S)-5-azido-4-fluoro-3-methyl-6-(4-methylphenyl)sulfanyloxan-2-yl]methanol has a molecular weight of 311.38 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6S)-5-azido-4-fluoro-3-methyl-6-(4-methylphenyl)sulfanyloxan-2-yl]methanol is sourced from PubChem (CID 167557263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).