(2S)-2-[[3-(4-fluorophenyl)-2-pyridinyl]sulfanyl-phenylmethyl]morpholine

C22H21FN2OS — CID 68822760

IUPAC(2S)-2-[[3-(4-fluorophenyl)-2-pyridinyl]sulfanyl-phenylmethyl]morpholine
SMILESFc1ccc(-c2cccnc2SC(c2ccccc2)[C@@H]2CNCCO2)cc1
InChIInChI=1S/C22H21FN2OS/c23-18-10-8-16(9-11-18)19-7-4-12-25-22(19)27-21(17-5-2-1-3-6-17)20-15-24-13-14-26-20/h1-12,20-21,24H,13-15H2/t20-,21?/m0/s1
InChIKeyZCASTGHSUOKACN-BGERDNNASA-N
MW380.49 g/mol
LogP4.71
Rot. Bonds5

About (2S)-2-[[3-(4-fluorophenyl)-2-pyridinyl]sulfanyl-phenylmethyl]morpholine

(2S)-2-[[3-(4-fluorophenyl)-2-pyridinyl]sulfanyl-phenylmethyl]morpholine (PubChem CID 68822760) has the molecular formula C22H21FN2OS and a molecular weight of 380.49 g/mol. Its IUPAC name is (2S)-2-[[3-(4-fluorophenyl)-2-pyridinyl]sulfanyl-phenylmethyl]morpholine.

Molecular Properties

Compound Name(2S)-2-[[3-(4-fluorophenyl)-2-pyridinyl]sulfanyl-phenylmethyl]morpholine
PubChem CID68822760
Molecular FormulaC22H21FN2OS
Molecular Weight380.49 g/mol
Exact Mass380.14
IUPAC Name(2S)-2-[[3-(4-fluorophenyl)-2-pyridinyl]sulfanyl-phenylmethyl]morpholine
SMILESFc1ccc(-c2cccnc2SC(c2ccccc2)[C@@H]2CNCCO2)cc1
InChIInChI=1S/C22H21FN2OS/c23-18-10-8-16(9-11-18)19-7-4-12-25-22(19)27-21(17-5-2-1-3-6-17)20-15-24-13-14-26-20/h1-12,20-21,24H,13-15H2/t20-,21?/m0/s1
InChIKeyZCASTGHSUOKACN-BGERDNNASA-N
XLogP4.71
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(4-fluorophenyl)-2-pyridinyl]sulfanyl-phenylmethyl]morpholine?
The IUPAC name of (2S)-2-[[3-(4-fluorophenyl)-2-pyridinyl]sulfanyl-phenylmethyl]morpholine (CID 68822760) is (2S)-2-[[3-(4-fluorophenyl)-2-pyridinyl]sulfanyl-phenylmethyl]morpholine.
What is the SMILES notation for (2S)-2-[[3-(4-fluorophenyl)-2-pyridinyl]sulfanyl-phenylmethyl]morpholine?
The canonical SMILES for (2S)-2-[[3-(4-fluorophenyl)-2-pyridinyl]sulfanyl-phenylmethyl]morpholine is Fc1ccc(-c2cccnc2SC(c2ccccc2)[C@@H]2CNCCO2)cc1.
What is the InChIKey of (2S)-2-[[3-(4-fluorophenyl)-2-pyridinyl]sulfanyl-phenylmethyl]morpholine?
The InChIKey is ZCASTGHSUOKACN-BGERDNNASA-N. The full InChI is InChI=1S/C22H21FN2OS/c23-18-10-8-16(9-11-18)19-7-4-12-25-22(19)27-21(17-5-2-1-3-6-17)20-15-24-13-14-26-20/h1-12,20-21,24H,13-15H2/t20-,21?/m0/s1.
What are the key properties of (2S)-2-[[3-(4-fluorophenyl)-2-pyridinyl]sulfanyl-phenylmethyl]morpholine?
(2S)-2-[[3-(4-fluorophenyl)-2-pyridinyl]sulfanyl-phenylmethyl]morpholine has a molecular weight of 380.49 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(4-fluorophenyl)-2-pyridinyl]sulfanyl-phenylmethyl]morpholine is sourced from PubChem (CID 68822760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).