(2S)-4-benzyl-2-[(2-fluorophenyl)-(2-methoxyphenyl)sulfanylmethyl]morpholine

C25H26FNO2S — CID 69130802

IUPAC(2S)-4-benzyl-2-[(2-fluorophenyl)-(2-methoxyphenyl)sulfanylmethyl]morpholine
SMILESCOc1ccccc1SC(c1ccccc1F)[C@@H]1CN(Cc2ccccc2)CCO1
InChIInChI=1S/C25H26FNO2S/c1-28-22-13-7-8-14-24(22)30-25(20-11-5-6-12-21(20)26)23-18-27(15-16-29-23)17-19-9-3-2-4-10-19/h2-14,23,25H,15-18H2,1H3/t23-,25?/m0/s1
InChIKeyBTVQWEBAGGKVIT-LFQPHHBNSA-N
MW423.55 g/mol
LogP5.57
Rot. Bonds7

About (2S)-4-benzyl-2-[(2-fluorophenyl)-(2-methoxyphenyl)sulfanylmethyl]morpholine

(2S)-4-benzyl-2-[(2-fluorophenyl)-(2-methoxyphenyl)sulfanylmethyl]morpholine (PubChem CID 69130802) has the molecular formula C25H26FNO2S and a molecular weight of 423.55 g/mol. Its IUPAC name is (2S)-4-benzyl-2-[(2-fluorophenyl)-(2-methoxyphenyl)sulfanylmethyl]morpholine.

Molecular Properties

Compound Name(2S)-4-benzyl-2-[(2-fluorophenyl)-(2-methoxyphenyl)sulfanylmethyl]morpholine
PubChem CID69130802
Molecular FormulaC25H26FNO2S
Molecular Weight423.55 g/mol
Exact Mass423.17
IUPAC Name(2S)-4-benzyl-2-[(2-fluorophenyl)-(2-methoxyphenyl)sulfanylmethyl]morpholine
SMILESCOc1ccccc1SC(c1ccccc1F)[C@@H]1CN(Cc2ccccc2)CCO1
InChIInChI=1S/C25H26FNO2S/c1-28-22-13-7-8-14-24(22)30-25(20-11-5-6-12-21(20)26)23-18-27(15-16-29-23)17-19-9-3-2-4-10-19/h2-14,23,25H,15-18H2,1H3/t23-,25?/m0/s1
InChIKeyBTVQWEBAGGKVIT-LFQPHHBNSA-N
XLogP5.57
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.55
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-benzyl-2-[(2-fluorophenyl)-(2-methoxyphenyl)sulfanylmethyl]morpholine?
The IUPAC name of (2S)-4-benzyl-2-[(2-fluorophenyl)-(2-methoxyphenyl)sulfanylmethyl]morpholine (CID 69130802) is (2S)-4-benzyl-2-[(2-fluorophenyl)-(2-methoxyphenyl)sulfanylmethyl]morpholine.
What is the SMILES notation for (2S)-4-benzyl-2-[(2-fluorophenyl)-(2-methoxyphenyl)sulfanylmethyl]morpholine?
The canonical SMILES for (2S)-4-benzyl-2-[(2-fluorophenyl)-(2-methoxyphenyl)sulfanylmethyl]morpholine is COc1ccccc1SC(c1ccccc1F)[C@@H]1CN(Cc2ccccc2)CCO1.
What is the InChIKey of (2S)-4-benzyl-2-[(2-fluorophenyl)-(2-methoxyphenyl)sulfanylmethyl]morpholine?
The InChIKey is BTVQWEBAGGKVIT-LFQPHHBNSA-N. The full InChI is InChI=1S/C25H26FNO2S/c1-28-22-13-7-8-14-24(22)30-25(20-11-5-6-12-21(20)26)23-18-27(15-16-29-23)17-19-9-3-2-4-10-19/h2-14,23,25H,15-18H2,1H3/t23-,25?/m0/s1.
What are the key properties of (2S)-4-benzyl-2-[(2-fluorophenyl)-(2-methoxyphenyl)sulfanylmethyl]morpholine?
(2S)-4-benzyl-2-[(2-fluorophenyl)-(2-methoxyphenyl)sulfanylmethyl]morpholine has a molecular weight of 423.55 g/mol, XLogP of 5.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-benzyl-2-[(2-fluorophenyl)-(2-methoxyphenyl)sulfanylmethyl]morpholine is sourced from PubChem (CID 69130802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).