1-chloro-4-(2-propan-2-ylphenyl)sulfanylbenzene

C15H15ClS — CID 58996866

IUPAC1-chloro-4-(2-propan-2-ylphenyl)sulfanylbenzene
SMILESCC(C)c1ccccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C15H15ClS/c1-11(2)14-5-3-4-6-15(14)17-13-9-7-12(16)8-10-13/h3-11H,1-2H3
InChIKeyXNNFMNIZIAOTSJ-UHFFFAOYSA-N
MW262.81 g/mol
LogP5.61
Rot. Bonds3

About 1-chloro-4-(2-propan-2-ylphenyl)sulfanylbenzene

1-chloro-4-(2-propan-2-ylphenyl)sulfanylbenzene (PubChem CID 58996866) has the molecular formula C15H15ClS and a molecular weight of 262.81 g/mol. Its IUPAC name is 1-chloro-4-(2-propan-2-ylphenyl)sulfanylbenzene.

Molecular Properties

Compound Name1-chloro-4-(2-propan-2-ylphenyl)sulfanylbenzene
PubChem CID58996866
Molecular FormulaC15H15ClS
Molecular Weight262.81 g/mol
Exact Mass262.06
IUPAC Name1-chloro-4-(2-propan-2-ylphenyl)sulfanylbenzene
SMILESCC(C)c1ccccc1Sc1ccc(Cl)cc1
InChIInChI=1S/C15H15ClS/c1-11(2)14-5-3-4-6-15(14)17-13-9-7-12(16)8-10-13/h3-11H,1-2H3
InChIKeyXNNFMNIZIAOTSJ-UHFFFAOYSA-N
XLogP5.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.81
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(2-propan-2-ylphenyl)sulfanylbenzene?
The IUPAC name of 1-chloro-4-(2-propan-2-ylphenyl)sulfanylbenzene (CID 58996866) is 1-chloro-4-(2-propan-2-ylphenyl)sulfanylbenzene.
What is the SMILES notation for 1-chloro-4-(2-propan-2-ylphenyl)sulfanylbenzene?
The canonical SMILES for 1-chloro-4-(2-propan-2-ylphenyl)sulfanylbenzene is CC(C)c1ccccc1Sc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-(2-propan-2-ylphenyl)sulfanylbenzene?
The InChIKey is XNNFMNIZIAOTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClS/c1-11(2)14-5-3-4-6-15(14)17-13-9-7-12(16)8-10-13/h3-11H,1-2H3.
What are the key properties of 1-chloro-4-(2-propan-2-ylphenyl)sulfanylbenzene?
1-chloro-4-(2-propan-2-ylphenyl)sulfanylbenzene has a molecular weight of 262.81 g/mol, XLogP of 5.61, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(2-propan-2-ylphenyl)sulfanylbenzene is sourced from PubChem (CID 58996866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).