4-[2-[(4-hexylsulfanylphenyl)-phenylmethyl]sulfanylethyl]morpholine

C25H35NOS2 — CID 154362677

IUPAC4-[2-[(4-hexylsulfanylphenyl)-phenylmethyl]sulfanylethyl]morpholine
SMILESCCCCCCSc1ccc(C(SCCN2CCOCC2)c2ccccc2)cc1
InChIInChI=1S/C25H35NOS2/c1-2-3-4-8-20-28-24-13-11-23(12-14-24)25(22-9-6-5-7-10-22)29-21-17-26-15-18-27-19-16-26/h5-7,9-14,25H,2-4,8,15-21H2,1H3
InChIKeyUQJAFPVKRLWTAV-UHFFFAOYSA-N
MW429.70 g/mol
LogP6.51
Rot. Bonds12

About 4-[2-[(4-hexylsulfanylphenyl)-phenylmethyl]sulfanylethyl]morpholine

4-[2-[(4-hexylsulfanylphenyl)-phenylmethyl]sulfanylethyl]morpholine (PubChem CID 154362677) has the molecular formula C25H35NOS2 and a molecular weight of 429.70 g/mol. Its IUPAC name is 4-[2-[(4-hexylsulfanylphenyl)-phenylmethyl]sulfanylethyl]morpholine.

Molecular Properties

Compound Name4-[2-[(4-hexylsulfanylphenyl)-phenylmethyl]sulfanylethyl]morpholine
PubChem CID154362677
Molecular FormulaC25H35NOS2
Molecular Weight429.70 g/mol
Exact Mass429.22
IUPAC Name4-[2-[(4-hexylsulfanylphenyl)-phenylmethyl]sulfanylethyl]morpholine
SMILESCCCCCCSc1ccc(C(SCCN2CCOCC2)c2ccccc2)cc1
InChIInChI=1S/C25H35NOS2/c1-2-3-4-8-20-28-24-13-11-23(12-14-24)25(22-9-6-5-7-10-22)29-21-17-26-15-18-27-19-16-26/h5-7,9-14,25H,2-4,8,15-21H2,1H3
InChIKeyUQJAFPVKRLWTAV-UHFFFAOYSA-N
XLogP6.51
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.70
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-hexylsulfanylphenyl)-phenylmethyl]sulfanylethyl]morpholine?
The IUPAC name of 4-[2-[(4-hexylsulfanylphenyl)-phenylmethyl]sulfanylethyl]morpholine (CID 154362677) is 4-[2-[(4-hexylsulfanylphenyl)-phenylmethyl]sulfanylethyl]morpholine.
What is the SMILES notation for 4-[2-[(4-hexylsulfanylphenyl)-phenylmethyl]sulfanylethyl]morpholine?
The canonical SMILES for 4-[2-[(4-hexylsulfanylphenyl)-phenylmethyl]sulfanylethyl]morpholine is CCCCCCSc1ccc(C(SCCN2CCOCC2)c2ccccc2)cc1.
What is the InChIKey of 4-[2-[(4-hexylsulfanylphenyl)-phenylmethyl]sulfanylethyl]morpholine?
The InChIKey is UQJAFPVKRLWTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NOS2/c1-2-3-4-8-20-28-24-13-11-23(12-14-24)25(22-9-6-5-7-10-22)29-21-17-26-15-18-27-19-16-26/h5-7,9-14,25H,2-4,8,15-21H2,1H3.
What are the key properties of 4-[2-[(4-hexylsulfanylphenyl)-phenylmethyl]sulfanylethyl]morpholine?
4-[2-[(4-hexylsulfanylphenyl)-phenylmethyl]sulfanylethyl]morpholine has a molecular weight of 429.70 g/mol, XLogP of 6.51, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-hexylsulfanylphenyl)-phenylmethyl]sulfanylethyl]morpholine is sourced from PubChem (CID 154362677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).