1-butyl-4-(4-butylphenyl)sulfinylbenzene

C20H26OS — CID 67534352

IUPAC1-butyl-4-(4-butylphenyl)sulfinylbenzene
SMILESCCCCc1ccc(S(=O)c2ccc(CCCC)cc2)cc1
InChIInChI=1S/C20H26OS/c1-3-5-7-17-9-13-19(14-10-17)22(21)20-15-11-18(12-16-20)8-6-4-2/h9-16H,3-8H2,1-2H3
InChIKeyZMAMWZGXGKVHAD-UHFFFAOYSA-N
MW314.49 g/mol
LogP5.54
Rot. Bonds8

About 1-butyl-4-(4-butylphenyl)sulfinylbenzene

1-butyl-4-(4-butylphenyl)sulfinylbenzene (PubChem CID 67534352) has the molecular formula C20H26OS and a molecular weight of 314.49 g/mol. Its IUPAC name is 1-butyl-4-(4-butylphenyl)sulfinylbenzene.

Molecular Properties

Compound Name1-butyl-4-(4-butylphenyl)sulfinylbenzene
PubChem CID67534352
Molecular FormulaC20H26OS
Molecular Weight314.49 g/mol
Exact Mass314.17
IUPAC Name1-butyl-4-(4-butylphenyl)sulfinylbenzene
SMILESCCCCc1ccc(S(=O)c2ccc(CCCC)cc2)cc1
InChIInChI=1S/C20H26OS/c1-3-5-7-17-9-13-19(14-10-17)22(21)20-15-11-18(12-16-20)8-6-4-2/h9-16H,3-8H2,1-2H3
InChIKeyZMAMWZGXGKVHAD-UHFFFAOYSA-N
XLogP5.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.49
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-pentylbenzenesulfinate
CID 18761763
2-amino-4-(4-pentylphenyl)sulfinylphenol
CID 70533093
sodium 4-pentylbenzenesulfinate
CID 23714332
(4-butylphenyl)methanesulfinic acid
CID 174371438
sodium 4-octylbenzenesulfinate
CID 23714330
1,4-bis[(4-butylphenyl)methyl]benzene
CID 58021495
1-butyl-4-[(4-butylphenyl)methyl]benzene
CID 57156341
1-butyl-4-nonylbenzene
CID 59545302
1,4-bis[(4-butylphenyl)methyl]benzene;ethane
CID 91530011
3-(4-butylphenyl)-5-(4-methylphenyl)sulfinyl-1,2,4-thiadiazole
CID 71290572
1-(4-butylphenyl)-2-hydroxyethanone
CID 95436919
(4-pentylphenyl)methanesulfinic acid
CID 174364743

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-(4-butylphenyl)sulfinylbenzene?
The IUPAC name of 1-butyl-4-(4-butylphenyl)sulfinylbenzene (CID 67534352) is 1-butyl-4-(4-butylphenyl)sulfinylbenzene.
What is the SMILES notation for 1-butyl-4-(4-butylphenyl)sulfinylbenzene?
The canonical SMILES for 1-butyl-4-(4-butylphenyl)sulfinylbenzene is CCCCc1ccc(S(=O)c2ccc(CCCC)cc2)cc1.
What is the InChIKey of 1-butyl-4-(4-butylphenyl)sulfinylbenzene?
The InChIKey is ZMAMWZGXGKVHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26OS/c1-3-5-7-17-9-13-19(14-10-17)22(21)20-15-11-18(12-16-20)8-6-4-2/h9-16H,3-8H2,1-2H3.
What are the key properties of 1-butyl-4-(4-butylphenyl)sulfinylbenzene?
1-butyl-4-(4-butylphenyl)sulfinylbenzene has a molecular weight of 314.49 g/mol, XLogP of 5.54, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-(4-butylphenyl)sulfinylbenzene is sourced from PubChem (CID 67534352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).