2-(4-chlorophenyl)phenoxathiine

C18H11ClOS — CID 118134301

IUPAC2-(4-chlorophenyl)phenoxathiine
SMILESClc1ccc(-c2ccc3c(c2)Sc2ccccc2O3)cc1
InChIInChI=1S/C18H11ClOS/c19-14-8-5-12(6-9-14)13-7-10-16-18(11-13)21-17-4-2-1-3-15(17)20-16/h1-11H
InChIKeyHPZRZFOTGKJWHF-UHFFFAOYSA-N
MW310.81 g/mol
LogP6.26
Rot. Bonds1

About 2-(4-chlorophenyl)phenoxathiine

2-(4-chlorophenyl)phenoxathiine (PubChem CID 118134301) has the molecular formula C18H11ClOS and a molecular weight of 310.81 g/mol. Its IUPAC name is 2-(4-chlorophenyl)phenoxathiine.

Molecular Properties

Compound Name2-(4-chlorophenyl)phenoxathiine
PubChem CID118134301
Molecular FormulaC18H11ClOS
Molecular Weight310.81 g/mol
Exact Mass310.02
IUPAC Name2-(4-chlorophenyl)phenoxathiine
SMILESClc1ccc(-c2ccc3c(c2)Sc2ccccc2O3)cc1
InChIInChI=1S/C18H11ClOS/c19-14-8-5-12(6-9-14)13-7-10-16-18(11-13)21-17-4-2-1-3-15(17)20-16/h1-11H
InChIKeyHPZRZFOTGKJWHF-UHFFFAOYSA-N
XLogP6.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.81
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(5R)-5-(4-chlorophenyl)-3-phenoxathiin-4-ylcyclohex-2-en-1-one
CID 44143788
1-[(3-Chlorophenyl)methyl]phenoxathiine 10,10-dioxide
CID 10642041
6-Phenyl-2,3-dihydro-1,4-benzoxathiine
CID 10988009
7,8,9,10-Tetrahydrobenzo[b]phenoxathiine
CID 12249646
2-Dodecylphenoxathiine
CID 15084417
2-Chloro-8-methylphenoxathiine
CID 85966246
4-Phenoxathiin-4-ylphenol
CID 134915500
4-(4-Iodophenyl)phenoxathiine
CID 134915992
7-Chloro-2-methylphenoxathiine
CID 145925851
3-(4-chloro-2-fluorophenyl)-4-(4-hexan-3-yloxyphenyl)-2H-thiochromene
CID 142351327
5-(4-Chlorophenyl)-3-phenoxathiin-4-ylcyclohex-2-en-1-one
CID 73757778
1-Chloro-4-[(4-phenylphenoxy)methylsulfanyl]benzene
CID 10782418

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)phenoxathiine?
The IUPAC name of 2-(4-chlorophenyl)phenoxathiine (CID 118134301) is 2-(4-chlorophenyl)phenoxathiine.
What is the SMILES notation for 2-(4-chlorophenyl)phenoxathiine?
The canonical SMILES for 2-(4-chlorophenyl)phenoxathiine is Clc1ccc(-c2ccc3c(c2)Sc2ccccc2O3)cc1.
What is the InChIKey of 2-(4-chlorophenyl)phenoxathiine?
The InChIKey is HPZRZFOTGKJWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClOS/c19-14-8-5-12(6-9-14)13-7-10-16-18(11-13)21-17-4-2-1-3-15(17)20-16/h1-11H.
What are the key properties of 2-(4-chlorophenyl)phenoxathiine?
2-(4-chlorophenyl)phenoxathiine has a molecular weight of 310.81 g/mol, XLogP of 6.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)phenoxathiine is sourced from PubChem (CID 118134301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).