1-propylsulfanyl-4-(4-propylsulfanylphenoxy)benzene

C18H22OS2 — CID 3090414

IUPAC1-propylsulfanyl-4-(4-propylsulfanylphenoxy)benzene
SMILESCCCSc1ccc(Oc2ccc(SCCC)cc2)cc1
InChIInChI=1S/C18H22OS2/c1-3-13-20-17-9-5-15(6-10-17)19-16-7-11-18(12-8-16)21-14-4-2/h5-12H,3-4,13-14H2,1-2H3
InChIKeyHIHKLWLHVIXROT-UHFFFAOYSA-N
MW318.51 g/mol
LogP6.48
Rot. Bonds8

About 1-propylsulfanyl-4-(4-propylsulfanylphenoxy)benzene

1-propylsulfanyl-4-(4-propylsulfanylphenoxy)benzene (PubChem CID 3090414) has the molecular formula C18H22OS2 and a molecular weight of 318.51 g/mol. Its IUPAC name is 1-propylsulfanyl-4-(4-propylsulfanylphenoxy)benzene.

Molecular Properties

Compound Name1-propylsulfanyl-4-(4-propylsulfanylphenoxy)benzene
PubChem CID3090414
Molecular FormulaC18H22OS2
Molecular Weight318.51 g/mol
Exact Mass318.11
IUPAC Name1-propylsulfanyl-4-(4-propylsulfanylphenoxy)benzene
SMILESCCCSc1ccc(Oc2ccc(SCCC)cc2)cc1
InChIInChI=1S/C18H22OS2/c1-3-13-20-17-9-5-15(6-10-17)19-16-7-11-18(12-8-16)21-14-4-2/h5-12H,3-4,13-14H2,1-2H3
InChIKeyHIHKLWLHVIXROT-UHFFFAOYSA-N
XLogP6.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.51
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-propylsulfanyl-4-(4-propylsulfanylphenoxy)benzene?
The IUPAC name of 1-propylsulfanyl-4-(4-propylsulfanylphenoxy)benzene (CID 3090414) is 1-propylsulfanyl-4-(4-propylsulfanylphenoxy)benzene.
What is the SMILES notation for 1-propylsulfanyl-4-(4-propylsulfanylphenoxy)benzene?
The canonical SMILES for 1-propylsulfanyl-4-(4-propylsulfanylphenoxy)benzene is CCCSc1ccc(Oc2ccc(SCCC)cc2)cc1.
What is the InChIKey of 1-propylsulfanyl-4-(4-propylsulfanylphenoxy)benzene?
The InChIKey is HIHKLWLHVIXROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22OS2/c1-3-13-20-17-9-5-15(6-10-17)19-16-7-11-18(12-8-16)21-14-4-2/h5-12H,3-4,13-14H2,1-2H3.
What are the key properties of 1-propylsulfanyl-4-(4-propylsulfanylphenoxy)benzene?
1-propylsulfanyl-4-(4-propylsulfanylphenoxy)benzene has a molecular weight of 318.51 g/mol, XLogP of 6.48, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propylsulfanyl-4-(4-propylsulfanylphenoxy)benzene is sourced from PubChem (CID 3090414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).