4-[2-[2-chloro-5-(2-morpholin-4-ylethylsulfanyl)phenyl]sulfanylethyl]morpholine;methanesulfonic acid

C20H35ClN2O8S4 — CID 21163755

IUPAC4-[2-[2-chloro-5-(2-morpholin-4-ylethylsulfanyl)phenyl]sulfanylethyl]morpholine;methanesulfonic acid
SMILESCS(=O)(=O)O.CS(=O)(=O)O.Clc1ccc(SCCN2CCOCC2)cc1SCCN1CCOCC1
InChIInChI=1S/C18H27ClN2O2S2.2CH4O3S/c19-17-2-1-16(24-13-7-20-3-9-22-10-4-20)15-18(17)25-14-8-21-5-11-23-12-6-21;2*1-5(2,3)4/h1-2,15H,3-14H2;2*1H3,(H,2,3,4)
InChIKeyGYQFVAYTZUBONB-UHFFFAOYSA-N
MW595.23 g/mol
LogP2.20
Rot. Bonds8

About 4-[2-[2-chloro-5-(2-morpholin-4-ylethylsulfanyl)phenyl]sulfanylethyl]morpholine;methanesulfonic acid

4-[2-[2-chloro-5-(2-morpholin-4-ylethylsulfanyl)phenyl]sulfanylethyl]morpholine;methanesulfonic acid (PubChem CID 21163755) has the molecular formula C20H35ClN2O8S4 and a molecular weight of 595.23 g/mol. Its IUPAC name is 4-[2-[2-chloro-5-(2-morpholin-4-ylethylsulfanyl)phenyl]sulfanylethyl]morpholine;methanesulfonic acid.

Molecular Properties

Compound Name4-[2-[2-chloro-5-(2-morpholin-4-ylethylsulfanyl)phenyl]sulfanylethyl]morpholine;methanesulfonic acid
PubChem CID21163755
Molecular FormulaC20H35ClN2O8S4
Molecular Weight595.23 g/mol
Exact Mass594.10
IUPAC Name4-[2-[2-chloro-5-(2-morpholin-4-ylethylsulfanyl)phenyl]sulfanylethyl]morpholine;methanesulfonic acid
SMILESCS(=O)(=O)O.CS(=O)(=O)O.Clc1ccc(SCCN2CCOCC2)cc1SCCN1CCOCC1
InChIInChI=1S/C18H27ClN2O2S2.2CH4O3S/c19-17-2-1-16(24-13-7-20-3-9-22-10-4-20)15-18(17)25-14-8-21-5-11-23-12-6-21;2*1-5(2,3)4/h1-2,15H,3-14H2;2*1H3,(H,2,3,4)
InChIKeyGYQFVAYTZUBONB-UHFFFAOYSA-N
XLogP2.20
TPSA133.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.23
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[2-[2-chloro-5-(2-morpholin-4-ylethylsulfanyl)phenyl]sulfanylethyl]morpholine;methanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(4-methylphenyl)sulfanylethyl]morpholine
CID 21317501
2-methyl-4-(2-morpholin-4-ylethylsulfanyl)aniline
CID 79148751
3-(2-morpholin-4-ylethylsulfanyl)phenol
CID 104590753
4-[2-(4-butan-2-ylphenyl)sulfanylethyl]morpholine;ethane
CID 143457208
2-[4-[2-(3,4-dimethylphenyl)sulfanylethyl]piperazin-1-yl]-1-morpholin-4-ylethanone
CID 55922157
N-[2-(4-chlorophenyl)sulfanylethyl]-3-morpholin-4-ylpropan-1-amine
CID 3022021
cyclopropyl-[4-(2-morpholin-4-ylethylsulfanyl)phenyl]methanone
CID 82165144
[3-(2-morpholin-4-ylethylsulfanyl)phenyl]methanamine
CID 66355170
4-[4-(4-methylphenyl)sulfanylbutyl]morpholine chloride
CID 53351645
1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111372109
3-(4-chlorophenyl)sulfanyl-N-[4-(2-morpholin-4-ylethyl)phenyl]propanamide
CID 55905661
4-[2-[3-(chloromethyl)-2-methylphenyl]sulfanylethyl]morpholine
CID 10968097

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-chloro-5-(2-morpholin-4-ylethylsulfanyl)phenyl]sulfanylethyl]morpholine;methanesulfonic acid?
The IUPAC name of 4-[2-[2-chloro-5-(2-morpholin-4-ylethylsulfanyl)phenyl]sulfanylethyl]morpholine;methanesulfonic acid (CID 21163755) is 4-[2-[2-chloro-5-(2-morpholin-4-ylethylsulfanyl)phenyl]sulfanylethyl]morpholine;methanesulfonic acid.
What is the SMILES notation for 4-[2-[2-chloro-5-(2-morpholin-4-ylethylsulfanyl)phenyl]sulfanylethyl]morpholine;methanesulfonic acid?
The canonical SMILES for 4-[2-[2-chloro-5-(2-morpholin-4-ylethylsulfanyl)phenyl]sulfanylethyl]morpholine;methanesulfonic acid is CS(=O)(=O)O.CS(=O)(=O)O.Clc1ccc(SCCN2CCOCC2)cc1SCCN1CCOCC1.
What is the InChIKey of 4-[2-[2-chloro-5-(2-morpholin-4-ylethylsulfanyl)phenyl]sulfanylethyl]morpholine;methanesulfonic acid?
The InChIKey is GYQFVAYTZUBONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2O2S2.2CH4O3S/c19-17-2-1-16(24-13-7-20-3-9-22-10-4-20)15-18(17)25-14-8-21-5-11-23-12-6-21;2*1-5(2,3)4/h1-2,15H,3-14H2;2*1H3,(H,2,3,4).
What are the key properties of 4-[2-[2-chloro-5-(2-morpholin-4-ylethylsulfanyl)phenyl]sulfanylethyl]morpholine;methanesulfonic acid?
4-[2-[2-chloro-5-(2-morpholin-4-ylethylsulfanyl)phenyl]sulfanylethyl]morpholine;methanesulfonic acid has a molecular weight of 595.23 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-chloro-5-(2-morpholin-4-ylethylsulfanyl)phenyl]sulfanylethyl]morpholine;methanesulfonic acid is sourced from PubChem (CID 21163755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).