2-[6-[3,3-dimethyl-2-(4-methylphenyl)sulfinyloxiran-2-yl]hexyl]-3,3-dimethyl-2-(4-methylphenyl)sulfinyloxirane

C28H38O4S2 — CID 12031927

IUPAC2-[6-[3,3-dimethyl-2-(4-methylphenyl)sulfinyloxiran-2-yl]hexyl]-3,3-dimethyl-2-(4-methylphenyl)sulfinyloxirane
SMILESCc1ccc(S(=O)C2(CCCCCCC3(S(=O)c4ccc(C)cc4)OC3(C)C)OC2(C)C)cc1
InChIInChI=1S/C28H38O4S2/c1-21-11-15-23(16-12-21)33(29)27(25(3,4)31-27)19-9-7-8-10-20-28(26(5,6)32-28)34(30)24-17-13-22(2)14-18-24/h11-18H,7-10,19-20H2,1-6H3
InChIKeyHLZTYMGAQCXXJD-UHFFFAOYSA-N
MW502.74 g/mol
LogP6.57
Rot. Bonds11

About 2-[6-[3,3-dimethyl-2-(4-methylphenyl)sulfinyloxiran-2-yl]hexyl]-3,3-dimethyl-2-(4-methylphenyl)sulfinyloxirane

2-[6-[3,3-dimethyl-2-(4-methylphenyl)sulfinyloxiran-2-yl]hexyl]-3,3-dimethyl-2-(4-methylphenyl)sulfinyloxirane (PubChem CID 12031927) has the molecular formula C28H38O4S2 and a molecular weight of 502.74 g/mol. Its IUPAC name is 2-[6-[3,3-dimethyl-2-(4-methylphenyl)sulfinyloxiran-2-yl]hexyl]-3,3-dimethyl-2-(4-methylphenyl)sulfinyloxirane.

Molecular Properties

Compound Name2-[6-[3,3-dimethyl-2-(4-methylphenyl)sulfinyloxiran-2-yl]hexyl]-3,3-dimethyl-2-(4-methylphenyl)sulfinyloxirane
PubChem CID12031927
Molecular FormulaC28H38O4S2
Molecular Weight502.74 g/mol
Exact Mass502.22
IUPAC Name2-[6-[3,3-dimethyl-2-(4-methylphenyl)sulfinyloxiran-2-yl]hexyl]-3,3-dimethyl-2-(4-methylphenyl)sulfinyloxirane
SMILESCc1ccc(S(=O)C2(CCCCCCC3(S(=O)c4ccc(C)cc4)OC3(C)C)OC2(C)C)cc1
InChIInChI=1S/C28H38O4S2/c1-21-11-15-23(16-12-21)33(29)27(25(3,4)31-27)19-9-7-8-10-20-28(26(5,6)32-28)34(30)24-17-13-22(2)14-18-24/h11-18H,7-10,19-20H2,1-6H3
InChIKeyHLZTYMGAQCXXJD-UHFFFAOYSA-N
XLogP6.57
TPSA59.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.74
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[2-[(2R)-3,3-dimethyl-2-(4-methylphenyl)sulfinyloxiran-2-yl]ethyl]-3,3-dimethyl-2-(4-methylphenyl)sulfinyloxirane
CID 101182808
(NE,S)-4-methyl-N-[5-(2-methyl-1,3-dioxolan-2-yl)pentylidene]benzenesulfinamide
CID 11415634
ethane;1-methyl-4-(4-methylphenyl)sulfinylbenzene
CID 91610736
1-methyl-4-[(R)-octylsulfinyl]benzene
CID 135058529
2-(2-methyl-1,3-dioxolan-2-yl)ethyl 4-methylbenzenesulfinate
CID 143119381
(R)-4-methylbenzenesulfinyl chloride
CID 98048897
1-(difluoromethylsulfinyl)-4-methylbenzene
CID 586872
1-[(R)-ethynylsulfinyl]-4-methylbenzene
CID 11137478
(1R,5S,6R)-5,6-dimethyl-1-(4-methylphenyl)sulfinyl-3-oxabicyclo[3.1.0]hexan-2-one
CID 102256268
(2R)-2-methyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]oxolane
CID 11264913
(1R)-1-[(2S,3R)-3-butyl-2-(4-methylphenyl)sulfinyloxiran-2-yl]propan-1-ol
CID 101210460
trimethyl-[2-(4-methylphenyl)sulfinylethyl]silane
CID 23729825

Frequently Asked Questions

What is the IUPAC name of 2-[6-[3,3-dimethyl-2-(4-methylphenyl)sulfinyloxiran-2-yl]hexyl]-3,3-dimethyl-2-(4-methylphenyl)sulfinyloxirane?
The IUPAC name of 2-[6-[3,3-dimethyl-2-(4-methylphenyl)sulfinyloxiran-2-yl]hexyl]-3,3-dimethyl-2-(4-methylphenyl)sulfinyloxirane (CID 12031927) is 2-[6-[3,3-dimethyl-2-(4-methylphenyl)sulfinyloxiran-2-yl]hexyl]-3,3-dimethyl-2-(4-methylphenyl)sulfinyloxirane.
What is the SMILES notation for 2-[6-[3,3-dimethyl-2-(4-methylphenyl)sulfinyloxiran-2-yl]hexyl]-3,3-dimethyl-2-(4-methylphenyl)sulfinyloxirane?
The canonical SMILES for 2-[6-[3,3-dimethyl-2-(4-methylphenyl)sulfinyloxiran-2-yl]hexyl]-3,3-dimethyl-2-(4-methylphenyl)sulfinyloxirane is Cc1ccc(S(=O)C2(CCCCCCC3(S(=O)c4ccc(C)cc4)OC3(C)C)OC2(C)C)cc1.
What is the InChIKey of 2-[6-[3,3-dimethyl-2-(4-methylphenyl)sulfinyloxiran-2-yl]hexyl]-3,3-dimethyl-2-(4-methylphenyl)sulfinyloxirane?
The InChIKey is HLZTYMGAQCXXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O4S2/c1-21-11-15-23(16-12-21)33(29)27(25(3,4)31-27)19-9-7-8-10-20-28(26(5,6)32-28)34(30)24-17-13-22(2)14-18-24/h11-18H,7-10,19-20H2,1-6H3.
What are the key properties of 2-[6-[3,3-dimethyl-2-(4-methylphenyl)sulfinyloxiran-2-yl]hexyl]-3,3-dimethyl-2-(4-methylphenyl)sulfinyloxirane?
2-[6-[3,3-dimethyl-2-(4-methylphenyl)sulfinyloxiran-2-yl]hexyl]-3,3-dimethyl-2-(4-methylphenyl)sulfinyloxirane has a molecular weight of 502.74 g/mol, XLogP of 6.57, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3,3-dimethyl-2-(4-methylphenyl)sulfinyloxiran-2-yl]hexyl]-3,3-dimethyl-2-(4-methylphenyl)sulfinyloxirane is sourced from PubChem (CID 12031927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).