(2S)-4-[(3,4-dimethylphenyl)methyl]-2-(phenylsulfanylmethyl)morpholine

C20H25NOS — CID 127027905

IUPAC(2S)-4-[(3,4-dimethylphenyl)methyl]-2-(phenylsulfanylmethyl)morpholine
SMILESCc1ccc(CN2CCO[C@H](CSc3ccccc3)C2)cc1C
InChIInChI=1S/C20H25NOS/c1-16-8-9-18(12-17(16)2)13-21-10-11-22-19(14-21)15-23-20-6-4-3-5-7-20/h3-9,12,19H,10-11,13-15H2,1-2H3/t19-/m0/s1
InChIKeyPZYOBKWKADZRBF-IBGZPJMESA-N
MW327.49 g/mol
LogP4.30
Rot. Bonds5

About (2S)-4-[(3,4-dimethylphenyl)methyl]-2-(phenylsulfanylmethyl)morpholine

(2S)-4-[(3,4-dimethylphenyl)methyl]-2-(phenylsulfanylmethyl)morpholine (PubChem CID 127027905) has the molecular formula C20H25NOS and a molecular weight of 327.49 g/mol. Its IUPAC name is (2S)-4-[(3,4-dimethylphenyl)methyl]-2-(phenylsulfanylmethyl)morpholine.

Molecular Properties

Compound Name(2S)-4-[(3,4-dimethylphenyl)methyl]-2-(phenylsulfanylmethyl)morpholine
PubChem CID127027905
Molecular FormulaC20H25NOS
Molecular Weight327.49 g/mol
Exact Mass327.17
IUPAC Name(2S)-4-[(3,4-dimethylphenyl)methyl]-2-(phenylsulfanylmethyl)morpholine
SMILESCc1ccc(CN2CCO[C@H](CSc3ccccc3)C2)cc1C
InChIInChI=1S/C20H25NOS/c1-16-8-9-18(12-17(16)2)13-21-10-11-22-19(14-21)15-23-20-6-4-3-5-7-20/h3-9,12,19H,10-11,13-15H2,1-2H3/t19-/m0/s1
InChIKeyPZYOBKWKADZRBF-IBGZPJMESA-N
XLogP4.30
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.49
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dihydro-2(1H)-isoquinolinyl)ethyl 2-[(4-methylphenyl)sulfanyl]ethyl ether
CID 1825654
2-(3,4-dihydro-2(1H)-isoquinolinyl)ethyl 2-(phenylsulfanyl)ethyl ether
CID 1825666
Morpholine, 4-(2-(6,11-dihydrodibenzo(b,e)thiepin-2-yl)-1-thioxoethyl)-
CID 206170
Morpholine, 4-(6,11-dihydro-11-phenyldibenzo(b,e)thiepin-11-yl)-
CID 3069616
4-[3-(4-{[(4-Fluorophenyl)sulfanyl]methyl}phenyl)propyl]morpholine
CID 10043198
4-[3-(2-{[(4-Fluorophenyl)sulfanyl]methyl}phenyl)propyl]morpholine
CID 10472760
4-(3-{2-[(Phenylsulfanyl)methyl]phenyl}propyl)morpholine
CID 10245904
1-[3-Morpholinopropyl]-4-[phenylthiomethyl]benzene
CID 10359108
1-(6,11-Dihydrobenzo[c][1]benzothiepin-11-yl)-4-(2-ethoxyethyl)piperazine
CID 5224359
4-{2-[(Phenylsulfonyl)methyl]benzyl}-2-(trifluoromethyl)morpholine
CID 56878988
4-Benzyl-2-[2-methyl-1-[2-(trifluoromethyl)phenyl]sulfanylpropyl]morpholine
CID 11441224
4-Benzyl-2-[2-methyl-3-[2-(trifluoromethyl)phenyl]sulfanylpropyl]morpholine
CID 69526411

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(3,4-dimethylphenyl)methyl]-2-(phenylsulfanylmethyl)morpholine?
The IUPAC name of (2S)-4-[(3,4-dimethylphenyl)methyl]-2-(phenylsulfanylmethyl)morpholine (CID 127027905) is (2S)-4-[(3,4-dimethylphenyl)methyl]-2-(phenylsulfanylmethyl)morpholine.
What is the SMILES notation for (2S)-4-[(3,4-dimethylphenyl)methyl]-2-(phenylsulfanylmethyl)morpholine?
The canonical SMILES for (2S)-4-[(3,4-dimethylphenyl)methyl]-2-(phenylsulfanylmethyl)morpholine is Cc1ccc(CN2CCO[C@H](CSc3ccccc3)C2)cc1C.
What is the InChIKey of (2S)-4-[(3,4-dimethylphenyl)methyl]-2-(phenylsulfanylmethyl)morpholine?
The InChIKey is PZYOBKWKADZRBF-IBGZPJMESA-N. The full InChI is InChI=1S/C20H25NOS/c1-16-8-9-18(12-17(16)2)13-21-10-11-22-19(14-21)15-23-20-6-4-3-5-7-20/h3-9,12,19H,10-11,13-15H2,1-2H3/t19-/m0/s1.
What are the key properties of (2S)-4-[(3,4-dimethylphenyl)methyl]-2-(phenylsulfanylmethyl)morpholine?
(2S)-4-[(3,4-dimethylphenyl)methyl]-2-(phenylsulfanylmethyl)morpholine has a molecular weight of 327.49 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(3,4-dimethylphenyl)methyl]-2-(phenylsulfanylmethyl)morpholine is sourced from PubChem (CID 127027905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).