tert-butyl (2-methyl-4-phenoxathiin-10-ium-10-yl-5-propan-2-ylphenyl) carbonate

C27H29O4S+ — CID 164717633

IUPACtert-butyl (2-methyl-4-phenoxathiin-10-ium-10-yl-5-propan-2-ylphenyl) carbonate
SMILESCc1cc([S+]2c3ccccc3Oc3ccccc32)c(C(C)C)cc1OC(=O)OC(C)(C)C
InChIInChI=1S/C27H29O4S/c1-17(2)19-16-22(30-26(28)31-27(4,5)6)18(3)15-25(19)32-23-13-9-7-11-20(23)29-21-12-8-10-14-24(21)32/h7-17H,1-6H3/q+1
InChIKeyRTDIKYLZZVGMKD-UHFFFAOYSA-N
MW449.59 g/mol
LogP7.63
Rot. Bonds3

About tert-butyl (2-methyl-4-phenoxathiin-10-ium-10-yl-5-propan-2-ylphenyl) carbonate

tert-butyl (2-methyl-4-phenoxathiin-10-ium-10-yl-5-propan-2-ylphenyl) carbonate (PubChem CID 164717633) has the molecular formula C27H29O4S+ and a molecular weight of 449.59 g/mol. Its IUPAC name is tert-butyl (2-methyl-4-phenoxathiin-10-ium-10-yl-5-propan-2-ylphenyl) carbonate.

Molecular Properties

Compound Nametert-butyl (2-methyl-4-phenoxathiin-10-ium-10-yl-5-propan-2-ylphenyl) carbonate
PubChem CID164717633
Molecular FormulaC27H29O4S+
Molecular Weight449.59 g/mol
Exact Mass449.18
IUPAC Nametert-butyl (2-methyl-4-phenoxathiin-10-ium-10-yl-5-propan-2-ylphenyl) carbonate
SMILESCc1cc([S+]2c3ccccc3Oc3ccccc32)c(C(C)C)cc1OC(=O)OC(C)(C)C
InChIInChI=1S/C27H29O4S/c1-17(2)19-16-22(30-26(28)31-27(4,5)6)18(3)15-25(19)32-23-13-9-7-11-20(23)29-21-12-8-10-14-24(21)32/h7-17H,1-6H3/q+1
InChIKeyRTDIKYLZZVGMKD-UHFFFAOYSA-N
XLogP7.63
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.59
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-Acetoxy-5-tert-butyl-2-methylphenyl)sulfanyl-2-tert-butyl-6-methylphenyl] acetate
CID 91743809
4-(4-Cyclopropylphenyl)phenoxathiine
CID 154720441
(13S)-13-phenylsulfanyl-12-oxa-15-thiatetracyclo[8.6.2.24,7.011,16]icosa-1(16),4,6,10,17,19-hexaene
CID 102187346
9-Methoxy-3,8-dimethyl-2-phenoxybenzo[c][1,2]benzodithiine
CID 59167349
(2-Acetyloxy-3,8-dimethylbenzo[c][1,2]benzodithiin-9-yl) acetate
CID 59167362
3,8-Dimethyl-2-phenoxybenzo[c][1,2]benzodithiine
CID 59167440
[2,6-dimethyl-4-(9H-thioxanthen-10-ium-10-yl)phenyl] acetate
CID 59510988
Carbonic acid tert-butyl ester 1-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-9H-thioxanthen-4-yl ester
CID 67524621
[5-(4-Methoxyphenyl)-1-phenylsulfanyl-5,6-dihydronaphthalen-2-yl] acetate
CID 70100466
Tert-butyl [2-tert-butyl-4-[5-tert-butyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]sulfanyl-5-methylphenyl] carbonate
CID 118443270
3-(9H-thioxanthen-3-yl)-9H-xanthene
CID 138747395
1-(9H-xanthen-9-yl)phenoxathiine
CID 141061467

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2-methyl-4-phenoxathiin-10-ium-10-yl-5-propan-2-ylphenyl) carbonate?
The IUPAC name of tert-butyl (2-methyl-4-phenoxathiin-10-ium-10-yl-5-propan-2-ylphenyl) carbonate (CID 164717633) is tert-butyl (2-methyl-4-phenoxathiin-10-ium-10-yl-5-propan-2-ylphenyl) carbonate.
What is the SMILES notation for tert-butyl (2-methyl-4-phenoxathiin-10-ium-10-yl-5-propan-2-ylphenyl) carbonate?
The canonical SMILES for tert-butyl (2-methyl-4-phenoxathiin-10-ium-10-yl-5-propan-2-ylphenyl) carbonate is Cc1cc([S+]2c3ccccc3Oc3ccccc32)c(C(C)C)cc1OC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2-methyl-4-phenoxathiin-10-ium-10-yl-5-propan-2-ylphenyl) carbonate?
The InChIKey is RTDIKYLZZVGMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29O4S/c1-17(2)19-16-22(30-26(28)31-27(4,5)6)18(3)15-25(19)32-23-13-9-7-11-20(23)29-21-12-8-10-14-24(21)32/h7-17H,1-6H3/q+1.
What are the key properties of tert-butyl (2-methyl-4-phenoxathiin-10-ium-10-yl-5-propan-2-ylphenyl) carbonate?
tert-butyl (2-methyl-4-phenoxathiin-10-ium-10-yl-5-propan-2-ylphenyl) carbonate has a molecular weight of 449.59 g/mol, XLogP of 7.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2-methyl-4-phenoxathiin-10-ium-10-yl-5-propan-2-ylphenyl) carbonate is sourced from PubChem (CID 164717633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).