4-morpholin-4-ylsulfonyl-1,6-diphenylcyclohexa-2,4-diene-1-thiol

C22H23NO3S2 — CID 175459395

IUPAC4-morpholin-4-ylsulfonyl-1,6-diphenylcyclohexa-2,4-diene-1-thiol
SMILESO=S(=O)(C1=CC(c2ccccc2)C(S)(c2ccccc2)C=C1)N1CCOCC1
InChIInChI=1S/C22H23NO3S2/c24-28(25,23-13-15-26-16-14-23)20-11-12-22(27,19-9-5-2-6-10-19)21(17-20)18-7-3-1-4-8-18/h1-12,17,21,27H,13-16H2
InChIKeyJRBLKEMVZGFUMP-UHFFFAOYSA-N
MW413.56 g/mol
LogP3.71
Rot. Bonds4

About 4-morpholin-4-ylsulfonyl-1,6-diphenylcyclohexa-2,4-diene-1-thiol

4-morpholin-4-ylsulfonyl-1,6-diphenylcyclohexa-2,4-diene-1-thiol (PubChem CID 175459395) has the molecular formula C22H23NO3S2 and a molecular weight of 413.56 g/mol. Its IUPAC name is 4-morpholin-4-ylsulfonyl-1,6-diphenylcyclohexa-2,4-diene-1-thiol.

Molecular Properties

Compound Name4-morpholin-4-ylsulfonyl-1,6-diphenylcyclohexa-2,4-diene-1-thiol
PubChem CID175459395
Molecular FormulaC22H23NO3S2
Molecular Weight413.56 g/mol
Exact Mass413.11
IUPAC Name4-morpholin-4-ylsulfonyl-1,6-diphenylcyclohexa-2,4-diene-1-thiol
SMILESO=S(=O)(C1=CC(c2ccccc2)C(S)(c2ccccc2)C=C1)N1CCOCC1
InChIInChI=1S/C22H23NO3S2/c24-28(25,23-13-15-26-16-14-23)20-11-12-22(27,19-9-5-2-6-10-19)21(17-20)18-7-3-1-4-8-18/h1-12,17,21,27H,13-16H2
InChIKeyJRBLKEMVZGFUMP-UHFFFAOYSA-N
XLogP3.71
TPSA46.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(4-Biphenylylsulfonyl)morpholine
CID 823364
4-[3-(4-Benzyl-piperidine-1-sulfonyl)-benzenesulfonyl]-morpholine
CID 651778
2,6-Dimethyl-4-[4-(4-methylphenyl)phenyl]sulfonylmorpholine
CID 3831849
4-(4-Isopropyl-benzenesulfonyl)-morpholine
CID 812402
4-((4-Cyclohexylphenyl)sulfonyl)morpholine
CID 747279
2-Morpholin-4-ylethyl diphenylmethanesulfinate
CID 233761
4-[(2-Phenylethane)sulfonyl]morpholine
CID 869048
4-[4-(2-Methylpropyl)phenyl]sulfonylmorpholine
CID 4144026
4-[2-(Benzhydrylsulfinyl)ethyl]morpholine
CID 4199893
4-(3-Phenylpropylsulfonyl)morpholine
CID 560201
4-[(2-Phenylcyclopropyl)sulfonyl]morpholine
CID 284418
4-Benzylsulfonylmorpholine
CID 4467524

Frequently Asked Questions

What is the IUPAC name of 4-morpholin-4-ylsulfonyl-1,6-diphenylcyclohexa-2,4-diene-1-thiol?
The IUPAC name of 4-morpholin-4-ylsulfonyl-1,6-diphenylcyclohexa-2,4-diene-1-thiol (CID 175459395) is 4-morpholin-4-ylsulfonyl-1,6-diphenylcyclohexa-2,4-diene-1-thiol.
What is the SMILES notation for 4-morpholin-4-ylsulfonyl-1,6-diphenylcyclohexa-2,4-diene-1-thiol?
The canonical SMILES for 4-morpholin-4-ylsulfonyl-1,6-diphenylcyclohexa-2,4-diene-1-thiol is O=S(=O)(C1=CC(c2ccccc2)C(S)(c2ccccc2)C=C1)N1CCOCC1.
What is the InChIKey of 4-morpholin-4-ylsulfonyl-1,6-diphenylcyclohexa-2,4-diene-1-thiol?
The InChIKey is JRBLKEMVZGFUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3S2/c24-28(25,23-13-15-26-16-14-23)20-11-12-22(27,19-9-5-2-6-10-19)21(17-20)18-7-3-1-4-8-18/h1-12,17,21,27H,13-16H2.
What are the key properties of 4-morpholin-4-ylsulfonyl-1,6-diphenylcyclohexa-2,4-diene-1-thiol?
4-morpholin-4-ylsulfonyl-1,6-diphenylcyclohexa-2,4-diene-1-thiol has a molecular weight of 413.56 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-morpholin-4-ylsulfonyl-1,6-diphenylcyclohexa-2,4-diene-1-thiol is sourced from PubChem (CID 175459395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).