4,4-bis[(4-methylphenyl)sulfanyloxymethyl]oxane

C21H26O3S2 — CID 170714659

IUPAC4,4-bis[(4-methylphenyl)sulfanyloxymethyl]oxane
SMILESCc1ccc(SOCC2(COSc3ccc(C)cc3)CCOCC2)cc1
InChIInChI=1S/C21H26O3S2/c1-17-3-7-19(8-4-17)25-23-15-21(11-13-22-14-12-21)16-24-26-20-9-5-18(2)6-10-20/h3-10H,11-16H2,1-2H3
InChIKeyDJDAXNSJQSSIDI-UHFFFAOYSA-N
MW390.57 g/mol
LogP5.85
Rot. Bonds8

About 4,4-bis[(4-methylphenyl)sulfanyloxymethyl]oxane

4,4-bis[(4-methylphenyl)sulfanyloxymethyl]oxane (PubChem CID 170714659) has the molecular formula C21H26O3S2 and a molecular weight of 390.57 g/mol. Its IUPAC name is 4,4-bis[(4-methylphenyl)sulfanyloxymethyl]oxane.

Molecular Properties

Compound Name4,4-bis[(4-methylphenyl)sulfanyloxymethyl]oxane
PubChem CID170714659
Molecular FormulaC21H26O3S2
Molecular Weight390.57 g/mol
Exact Mass390.13
IUPAC Name4,4-bis[(4-methylphenyl)sulfanyloxymethyl]oxane
SMILESCc1ccc(SOCC2(COSc3ccc(C)cc3)CCOCC2)cc1
InChIInChI=1S/C21H26O3S2/c1-17-3-7-19(8-4-17)25-23-15-21(11-13-22-14-12-21)16-24-26-20-9-5-18(2)6-10-20/h3-10H,11-16H2,1-2H3
InChIKeyDJDAXNSJQSSIDI-UHFFFAOYSA-N
XLogP5.85
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.57
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-bis[(4-methylphenyl)sulfanyloxymethyl]oxane?
The IUPAC name of 4,4-bis[(4-methylphenyl)sulfanyloxymethyl]oxane (CID 170714659) is 4,4-bis[(4-methylphenyl)sulfanyloxymethyl]oxane.
What is the SMILES notation for 4,4-bis[(4-methylphenyl)sulfanyloxymethyl]oxane?
The canonical SMILES for 4,4-bis[(4-methylphenyl)sulfanyloxymethyl]oxane is Cc1ccc(SOCC2(COSc3ccc(C)cc3)CCOCC2)cc1.
What is the InChIKey of 4,4-bis[(4-methylphenyl)sulfanyloxymethyl]oxane?
The InChIKey is DJDAXNSJQSSIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O3S2/c1-17-3-7-19(8-4-17)25-23-15-21(11-13-22-14-12-21)16-24-26-20-9-5-18(2)6-10-20/h3-10H,11-16H2,1-2H3.
What are the key properties of 4,4-bis[(4-methylphenyl)sulfanyloxymethyl]oxane?
4,4-bis[(4-methylphenyl)sulfanyloxymethyl]oxane has a molecular weight of 390.57 g/mol, XLogP of 5.85, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis[(4-methylphenyl)sulfanyloxymethyl]oxane is sourced from PubChem (CID 170714659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).