(4-tert-butylphenyl)-(4-fluorophenyl)-[4-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfanium

C32H40FO2S+ — CID 155623560

IUPAC(4-tert-butylphenyl)-(4-fluorophenyl)-[4-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfanium
SMILESCC(C)C1OC(C)(c2ccc([S+](c3ccc(F)cc3)c3ccc(C(C)(C)C)cc3)cc2)OCC1(C)C
InChIInChI=1S/C32H40FO2S/c1-22(2)29-31(6,7)21-34-32(8,35-29)24-11-17-27(18-12-24)36(28-19-13-25(33)14-20-28)26-15-9-23(10-16-26)30(3,4)5/h9-20,22,29H,21H2,1-8H3/q+1
InChIKeyPOJXQRDZWKDNLC-UHFFFAOYSA-N
MW507.74 g/mol
LogP8.49
Rot. Bonds5

About (4-tert-butylphenyl)-(4-fluorophenyl)-[4-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfanium

(4-tert-butylphenyl)-(4-fluorophenyl)-[4-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfanium (PubChem CID 155623560) has the molecular formula C32H40FO2S+ and a molecular weight of 507.74 g/mol. Its IUPAC name is (4-tert-butylphenyl)-(4-fluorophenyl)-[4-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfanium.

Molecular Properties

Compound Name(4-tert-butylphenyl)-(4-fluorophenyl)-[4-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfanium
PubChem CID155623560
Molecular FormulaC32H40FO2S+
Molecular Weight507.74 g/mol
Exact Mass507.27
IUPAC Name(4-tert-butylphenyl)-(4-fluorophenyl)-[4-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfanium
SMILESCC(C)C1OC(C)(c2ccc([S+](c3ccc(F)cc3)c3ccc(C(C)(C)C)cc3)cc2)OCC1(C)C
InChIInChI=1S/C32H40FO2S/c1-22(2)29-31(6,7)21-34-32(8,35-29)24-11-17-27(18-12-24)36(28-19-13-25(33)14-20-28)26-15-9-23(10-16-26)30(3,4)5/h9-20,22,29H,21H2,1-8H3/q+1
InChIKeyPOJXQRDZWKDNLC-UHFFFAOYSA-N
XLogP8.49
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.74
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R,4S)-2-[difluoro-(4-methylphenyl)sulfonylmethyl]-5-methylidene-4-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-dioxane
CID 164675242
4-[3-[4-[(4-Fluorophenyl)methyl]phenyl]sulfanylphenyl]-4-methoxyoxane
CID 9866168
1-[4-[3-Fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]propane-1-thione
CID 18996072
4-[3-[4-[Difluoro-(4-fluorophenyl)methyl]phenyl]sulfanyl-5-fluorophenyl]-4-methoxyoxane
CID 19106760
4-[3-[4-[1-(4-Fluorophenyl)ethyl]phenyl]sulfanylphenyl]-4-methoxyoxane
CID 19106767
4-[3-Fluoro-5-[4-[(4-fluorophenyl)methyl]phenyl]sulfanylphenyl]-4-methoxyoxane
CID 19106785
4-[3-[4-[(2,4-Difluorophenyl)methyl]phenyl]sulfanylphenyl]-4-methoxyoxane
CID 19106788
4-[3-[4-[1-(4-Fluorophenyl)-1-methoxyethyl]phenyl]sulfanylphenyl]-4-methoxyoxane
CID 19106790
1-(4-Fluorophenyl)-1-[4-[3-(4-methoxyoxan-4-yl)phenyl]sulfanylphenyl]ethanol
CID 19106794
4-[3-[4-(4-Fluorophenyl)sulfanylphenyl]sulfanylphenyl]-4-methoxyoxane
CID 19106801
O-methyl 4-[3-fluoro-5-(4-methoxyoxan-4-yl)phenyl]sulfanylbenzenecarbothioate
CID 54264278
4-[3-(4-Ethylphenyl)sulfanyl-5-fluorophenyl]-4-methoxyoxane
CID 54463489

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-(4-fluorophenyl)-[4-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfanium?
The IUPAC name of (4-tert-butylphenyl)-(4-fluorophenyl)-[4-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfanium (CID 155623560) is (4-tert-butylphenyl)-(4-fluorophenyl)-[4-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfanium.
What is the SMILES notation for (4-tert-butylphenyl)-(4-fluorophenyl)-[4-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfanium?
The canonical SMILES for (4-tert-butylphenyl)-(4-fluorophenyl)-[4-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfanium is CC(C)C1OC(C)(c2ccc([S+](c3ccc(F)cc3)c3ccc(C(C)(C)C)cc3)cc2)OCC1(C)C.
What is the InChIKey of (4-tert-butylphenyl)-(4-fluorophenyl)-[4-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfanium?
The InChIKey is POJXQRDZWKDNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40FO2S/c1-22(2)29-31(6,7)21-34-32(8,35-29)24-11-17-27(18-12-24)36(28-19-13-25(33)14-20-28)26-15-9-23(10-16-26)30(3,4)5/h9-20,22,29H,21H2,1-8H3/q+1.
What are the key properties of (4-tert-butylphenyl)-(4-fluorophenyl)-[4-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfanium?
(4-tert-butylphenyl)-(4-fluorophenyl)-[4-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfanium has a molecular weight of 507.74 g/mol, XLogP of 8.49, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-(4-fluorophenyl)-[4-(2,5,5-trimethyl-4-propan-2-yl-1,3-dioxan-2-yl)phenyl]sulfanium is sourced from PubChem (CID 155623560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).