4-(4-cyclopropylphenyl)phenoxathiine

C21H16OS — CID 154720441

IUPAC4-(4-cyclopropylphenyl)phenoxathiine
SMILESc1ccc2c(c1)Oc1c(cccc1-c1ccc(C3CC3)cc1)S2
InChIInChI=1S/C21H16OS/c1-2-6-19-18(5-1)22-21-17(4-3-7-20(21)23-19)16-12-10-15(11-13-16)14-8-9-14/h1-7,10-14H,8-9H2
InChIKeyMIGHZHOLEKOQMR-UHFFFAOYSA-N
MW316.43 g/mol
LogP6.49
Rot. Bonds2

About 4-(4-cyclopropylphenyl)phenoxathiine

4-(4-cyclopropylphenyl)phenoxathiine (PubChem CID 154720441) has the molecular formula C21H16OS and a molecular weight of 316.43 g/mol. Its IUPAC name is 4-(4-cyclopropylphenyl)phenoxathiine.

Molecular Properties

Compound Name4-(4-cyclopropylphenyl)phenoxathiine
PubChem CID154720441
Molecular FormulaC21H16OS
Molecular Weight316.43 g/mol
Exact Mass316.09
IUPAC Name4-(4-cyclopropylphenyl)phenoxathiine
SMILESc1ccc2c(c1)Oc1c(cccc1-c1ccc(C3CC3)cc1)S2
InChIInChI=1S/C21H16OS/c1-2-6-19-18(5-1)22-21-17(4-3-7-20(21)23-19)16-12-10-15(11-13-16)14-8-9-14/h1-7,10-14H,8-9H2
InChIKeyMIGHZHOLEKOQMR-UHFFFAOYSA-N
XLogP6.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.43
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-Ethyl-phenoxathiine 10,10-dioxide
CID 10730054
4-(Trifluoromethyl)phenoxathiin
CID 13667460
10-(4-Methylphenyl)phenoxathiin-10-ium
CID 59713131
4-(3-Bromo-5-fluorophenyl)phenoxathiine
CID 68288535
4-(3-Fluoro-5-triphenylen-2-ylphenyl)phenoxathiine
CID 88923531
4-[3-(6-Fluorotriphenylen-2-yl)phenyl]phenoxathiine
CID 88923705
9H-xanthen-4-yl thiohypofluorite
CID 141860404
3-(Fluoromethyl)-9-methyl-9-(2-methylphenoxy)-1-propylthioxanthene
CID 142356878
9-(2,6-Dimethylphenoxy)-8-ethyl-3-(fluoromethyl)-9-methyl-1-propylthioxanthene
CID 142356949
4-(2,5-Difluoro-3-triphenylen-2-ylphenyl)phenoxathiine
CID 144214432
9-(2-fluorophenyl)sulfanyl-9H-xanthene
CID 147642978
1-(2-fluorophenyl)sulfanyl-9H-xanthene
CID 174968381

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclopropylphenyl)phenoxathiine?
The IUPAC name of 4-(4-cyclopropylphenyl)phenoxathiine (CID 154720441) is 4-(4-cyclopropylphenyl)phenoxathiine.
What is the SMILES notation for 4-(4-cyclopropylphenyl)phenoxathiine?
The canonical SMILES for 4-(4-cyclopropylphenyl)phenoxathiine is c1ccc2c(c1)Oc1c(cccc1-c1ccc(C3CC3)cc1)S2.
What is the InChIKey of 4-(4-cyclopropylphenyl)phenoxathiine?
The InChIKey is MIGHZHOLEKOQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16OS/c1-2-6-19-18(5-1)22-21-17(4-3-7-20(21)23-19)16-12-10-15(11-13-16)14-8-9-14/h1-7,10-14H,8-9H2.
What are the key properties of 4-(4-cyclopropylphenyl)phenoxathiine?
4-(4-cyclopropylphenyl)phenoxathiine has a molecular weight of 316.43 g/mol, XLogP of 6.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclopropylphenyl)phenoxathiine is sourced from PubChem (CID 154720441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).