1-chloro-4-[4-(2-methylbutan-2-ylsulfanyl)phenoxy]benzene

C17H19ClOS — CID 71038662

IUPAC1-chloro-4-[4-(2-methylbutan-2-ylsulfanyl)phenoxy]benzene
SMILESCCC(C)(C)Sc1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H19ClOS/c1-4-17(2,3)20-16-11-9-15(10-12-16)19-14-7-5-13(18)6-8-14/h5-12H,4H2,1-3H3
InChIKeyVKEFVNFCXYTDAG-UHFFFAOYSA-N
MW306.86 g/mol
LogP6.41
Rot. Bonds5

About 1-chloro-4-[4-(2-methylbutan-2-ylsulfanyl)phenoxy]benzene

1-chloro-4-[4-(2-methylbutan-2-ylsulfanyl)phenoxy]benzene (PubChem CID 71038662) has the molecular formula C17H19ClOS and a molecular weight of 306.86 g/mol. Its IUPAC name is 1-chloro-4-[4-(2-methylbutan-2-ylsulfanyl)phenoxy]benzene.

Molecular Properties

Compound Name1-chloro-4-[4-(2-methylbutan-2-ylsulfanyl)phenoxy]benzene
PubChem CID71038662
Molecular FormulaC17H19ClOS
Molecular Weight306.86 g/mol
Exact Mass306.08
IUPAC Name1-chloro-4-[4-(2-methylbutan-2-ylsulfanyl)phenoxy]benzene
SMILESCCC(C)(C)Sc1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H19ClOS/c1-4-17(2,3)20-16-11-9-15(10-12-16)19-14-7-5-13(18)6-8-14/h5-12H,4H2,1-3H3
InChIKeyVKEFVNFCXYTDAG-UHFFFAOYSA-N
XLogP6.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.86
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[4-(2-methylbutan-2-ylsulfanyl)phenoxy]benzene?
The IUPAC name of 1-chloro-4-[4-(2-methylbutan-2-ylsulfanyl)phenoxy]benzene (CID 71038662) is 1-chloro-4-[4-(2-methylbutan-2-ylsulfanyl)phenoxy]benzene.
What is the SMILES notation for 1-chloro-4-[4-(2-methylbutan-2-ylsulfanyl)phenoxy]benzene?
The canonical SMILES for 1-chloro-4-[4-(2-methylbutan-2-ylsulfanyl)phenoxy]benzene is CCC(C)(C)Sc1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-chloro-4-[4-(2-methylbutan-2-ylsulfanyl)phenoxy]benzene?
The InChIKey is VKEFVNFCXYTDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClOS/c1-4-17(2,3)20-16-11-9-15(10-12-16)19-14-7-5-13(18)6-8-14/h5-12H,4H2,1-3H3.
What are the key properties of 1-chloro-4-[4-(2-methylbutan-2-ylsulfanyl)phenoxy]benzene?
1-chloro-4-[4-(2-methylbutan-2-ylsulfanyl)phenoxy]benzene has a molecular weight of 306.86 g/mol, XLogP of 6.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[4-(2-methylbutan-2-ylsulfanyl)phenoxy]benzene is sourced from PubChem (CID 71038662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).