(2S,6R)-2-[1-(difluoromethyl)pyrazol-4-yl]-6-methyl-4-(4-methylphenyl)sulfanylmorpholine

C16H19F2N3OS — CID 166122183

IUPAC(2S,6R)-2-[1-(difluoromethyl)pyrazol-4-yl]-6-methyl-4-(4-methylphenyl)sulfanylmorpholine
SMILESCc1ccc(SN2C[C@@H](C)O[C@@H](c3cnn(C(F)F)c3)C2)cc1
InChIInChI=1S/C16H19F2N3OS/c1-11-3-5-14(6-4-11)23-20-8-12(2)22-15(10-20)13-7-19-21(9-13)16(17)18/h3-7,9,12,15-16H,8,10H2,1-2H3/t12-,15-/m1/s1
InChIKeySCRYJALCGYRRPW-IUODEOHRSA-N
MW339.41 g/mol
LogP4.06
Rot. Bonds4

About (2S,6R)-2-[1-(difluoromethyl)pyrazol-4-yl]-6-methyl-4-(4-methylphenyl)sulfanylmorpholine

(2S,6R)-2-[1-(difluoromethyl)pyrazol-4-yl]-6-methyl-4-(4-methylphenyl)sulfanylmorpholine (PubChem CID 166122183) has the molecular formula C16H19F2N3OS and a molecular weight of 339.41 g/mol. Its IUPAC name is (2S,6R)-2-[1-(difluoromethyl)pyrazol-4-yl]-6-methyl-4-(4-methylphenyl)sulfanylmorpholine.

Molecular Properties

Compound Name(2S,6R)-2-[1-(difluoromethyl)pyrazol-4-yl]-6-methyl-4-(4-methylphenyl)sulfanylmorpholine
PubChem CID166122183
Molecular FormulaC16H19F2N3OS
Molecular Weight339.41 g/mol
Exact Mass339.12
IUPAC Name(2S,6R)-2-[1-(difluoromethyl)pyrazol-4-yl]-6-methyl-4-(4-methylphenyl)sulfanylmorpholine
SMILESCc1ccc(SN2C[C@@H](C)O[C@@H](c3cnn(C(F)F)c3)C2)cc1
InChIInChI=1S/C16H19F2N3OS/c1-11-3-5-14(6-4-11)23-20-8-12(2)22-15(10-20)13-7-19-21(9-13)16(17)18/h3-7,9,12,15-16H,8,10H2,1-2H3/t12-,15-/m1/s1
InChIKeySCRYJALCGYRRPW-IUODEOHRSA-N
XLogP4.06
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-2-[1-(difluoromethyl)pyrazol-4-yl]-6-methyl-4-(4-methylphenyl)sulfanylmorpholine?
The IUPAC name of (2S,6R)-2-[1-(difluoromethyl)pyrazol-4-yl]-6-methyl-4-(4-methylphenyl)sulfanylmorpholine (CID 166122183) is (2S,6R)-2-[1-(difluoromethyl)pyrazol-4-yl]-6-methyl-4-(4-methylphenyl)sulfanylmorpholine.
What is the SMILES notation for (2S,6R)-2-[1-(difluoromethyl)pyrazol-4-yl]-6-methyl-4-(4-methylphenyl)sulfanylmorpholine?
The canonical SMILES for (2S,6R)-2-[1-(difluoromethyl)pyrazol-4-yl]-6-methyl-4-(4-methylphenyl)sulfanylmorpholine is Cc1ccc(SN2C[C@@H](C)O[C@@H](c3cnn(C(F)F)c3)C2)cc1.
What is the InChIKey of (2S,6R)-2-[1-(difluoromethyl)pyrazol-4-yl]-6-methyl-4-(4-methylphenyl)sulfanylmorpholine?
The InChIKey is SCRYJALCGYRRPW-IUODEOHRSA-N. The full InChI is InChI=1S/C16H19F2N3OS/c1-11-3-5-14(6-4-11)23-20-8-12(2)22-15(10-20)13-7-19-21(9-13)16(17)18/h3-7,9,12,15-16H,8,10H2,1-2H3/t12-,15-/m1/s1.
What are the key properties of (2S,6R)-2-[1-(difluoromethyl)pyrazol-4-yl]-6-methyl-4-(4-methylphenyl)sulfanylmorpholine?
(2S,6R)-2-[1-(difluoromethyl)pyrazol-4-yl]-6-methyl-4-(4-methylphenyl)sulfanylmorpholine has a molecular weight of 339.41 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-2-[1-(difluoromethyl)pyrazol-4-yl]-6-methyl-4-(4-methylphenyl)sulfanylmorpholine is sourced from PubChem (CID 166122183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).