4-[2-(4-methylphenyl)-3,3-bis(methylsulfanyl)-1-phenylprop-2-enyl]morpholine

C22H27NOS2 — CID 12590232

IUPAC4-[2-(4-methylphenyl)-3,3-bis(methylsulfanyl)-1-phenylprop-2-enyl]morpholine
SMILESCSC(SC)=C(c1ccc(C)cc1)C(c1ccccc1)N1CCOCC1
InChIInChI=1S/C22H27NOS2/c1-17-9-11-18(12-10-17)20(22(25-2)26-3)21(19-7-5-4-6-8-19)23-13-15-24-16-14-23/h4-12,21H,13-16H2,1-3H3
InChIKeyOBLXJIYKDMFAHH-UHFFFAOYSA-N
MW385.60 g/mol
LogP5.46
Rot. Bonds6

About 4-[2-(4-methylphenyl)-3,3-bis(methylsulfanyl)-1-phenylprop-2-enyl]morpholine

4-[2-(4-methylphenyl)-3,3-bis(methylsulfanyl)-1-phenylprop-2-enyl]morpholine (PubChem CID 12590232) has the molecular formula C22H27NOS2 and a molecular weight of 385.60 g/mol. Its IUPAC name is 4-[2-(4-methylphenyl)-3,3-bis(methylsulfanyl)-1-phenylprop-2-enyl]morpholine.

Molecular Properties

Compound Name4-[2-(4-methylphenyl)-3,3-bis(methylsulfanyl)-1-phenylprop-2-enyl]morpholine
PubChem CID12590232
Molecular FormulaC22H27NOS2
Molecular Weight385.60 g/mol
Exact Mass385.15
IUPAC Name4-[2-(4-methylphenyl)-3,3-bis(methylsulfanyl)-1-phenylprop-2-enyl]morpholine
SMILESCSC(SC)=C(c1ccc(C)cc1)C(c1ccccc1)N1CCOCC1
InChIInChI=1S/C22H27NOS2/c1-17-9-11-18(12-10-17)20(22(25-2)26-3)21(19-7-5-4-6-8-19)23-13-15-24-16-14-23/h4-12,21H,13-16H2,1-3H3
InChIKeyOBLXJIYKDMFAHH-UHFFFAOYSA-N
XLogP5.46
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.60
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3,3-bis(methylsulfanyl)-1,2-diphenylprop-2-enyl]morpholine
CID 12590230
1-(4-chlorophenyl)-2-morpholin-4-yl-2-phenylethanone
CID 71319479
1-(4-ethylpiperazin-1-yl)-2-morpholin-4-yl-2-phenylethanone
CID 135224933
1-(4-methoxyphenyl)-2-morpholin-4-yl-2-phenylethanone
CID 644374
1,2-dimorpholin-4-yl-2-phenylethanone
CID 657415
1,2-dimorpholin-4-yl-2-phenylethanone;hydrochloride
CID 6603248
4-[3-(4-methylphenyl)-1-phenylprop-2-enyl]morpholine
CID 3607406
2-[4-(4-acetylphenyl)piperazin-1-yl]-1-morpholin-4-yl-2-phenylethanone
CID 43013060
(2S)-N-(4-methylphenyl)-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-2-phenylacetamide
CID 30735407
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-morpholin-4-yl-2-phenylethanone;hydrochloride
CID 18530910
4-[(S)-(3-methylphenyl)-phenylmethyl]morpholine
CID 71608225
N-(methylcarbamoyl)-2-morpholin-4-yl-2-phenylacetamide
CID 17441773

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methylphenyl)-3,3-bis(methylsulfanyl)-1-phenylprop-2-enyl]morpholine?
The IUPAC name of 4-[2-(4-methylphenyl)-3,3-bis(methylsulfanyl)-1-phenylprop-2-enyl]morpholine (CID 12590232) is 4-[2-(4-methylphenyl)-3,3-bis(methylsulfanyl)-1-phenylprop-2-enyl]morpholine.
What is the SMILES notation for 4-[2-(4-methylphenyl)-3,3-bis(methylsulfanyl)-1-phenylprop-2-enyl]morpholine?
The canonical SMILES for 4-[2-(4-methylphenyl)-3,3-bis(methylsulfanyl)-1-phenylprop-2-enyl]morpholine is CSC(SC)=C(c1ccc(C)cc1)C(c1ccccc1)N1CCOCC1.
What is the InChIKey of 4-[2-(4-methylphenyl)-3,3-bis(methylsulfanyl)-1-phenylprop-2-enyl]morpholine?
The InChIKey is OBLXJIYKDMFAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NOS2/c1-17-9-11-18(12-10-17)20(22(25-2)26-3)21(19-7-5-4-6-8-19)23-13-15-24-16-14-23/h4-12,21H,13-16H2,1-3H3.
What are the key properties of 4-[2-(4-methylphenyl)-3,3-bis(methylsulfanyl)-1-phenylprop-2-enyl]morpholine?
4-[2-(4-methylphenyl)-3,3-bis(methylsulfanyl)-1-phenylprop-2-enyl]morpholine has a molecular weight of 385.60 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methylphenyl)-3,3-bis(methylsulfanyl)-1-phenylprop-2-enyl]morpholine is sourced from PubChem (CID 12590232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).