4-[4-(dibutylamino)butylsulfanyl]phenol

C18H31NOS — CID 2232571

IUPAC4-[4-(dibutylamino)butylsulfanyl]phenol
SMILESCCCCN(CCCC)CCCCSc1ccc(O)cc1
InChIInChI=1S/C18H31NOS/c1-3-5-13-19(14-6-4-2)15-7-8-16-21-18-11-9-17(20)10-12-18/h9-12,20H,3-8,13-16H2,1-2H3
InChIKeyZUZVQTQLIZYGCL-UHFFFAOYSA-N
MW309.52 g/mol
LogP5.17
Rot. Bonds12

About 4-[4-(dibutylamino)butylsulfanyl]phenol

4-[4-(dibutylamino)butylsulfanyl]phenol (PubChem CID 2232571) has the molecular formula C18H31NOS and a molecular weight of 309.52 g/mol. Its IUPAC name is 4-[4-(dibutylamino)butylsulfanyl]phenol.

Molecular Properties

Compound Name4-[4-(dibutylamino)butylsulfanyl]phenol
PubChem CID2232571
Molecular FormulaC18H31NOS
Molecular Weight309.52 g/mol
Exact Mass309.21
IUPAC Name4-[4-(dibutylamino)butylsulfanyl]phenol
SMILESCCCCN(CCCC)CCCCSc1ccc(O)cc1
InChIInChI=1S/C18H31NOS/c1-3-5-13-19(14-6-4-2)15-7-8-16-21-18-11-9-17(20)10-12-18/h9-12,20H,3-8,13-16H2,1-2H3
InChIKeyZUZVQTQLIZYGCL-UHFFFAOYSA-N
XLogP5.17
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.52
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(dibutylamino)butylsulfanyl]phenol?
The IUPAC name of 4-[4-(dibutylamino)butylsulfanyl]phenol (CID 2232571) is 4-[4-(dibutylamino)butylsulfanyl]phenol.
What is the SMILES notation for 4-[4-(dibutylamino)butylsulfanyl]phenol?
The canonical SMILES for 4-[4-(dibutylamino)butylsulfanyl]phenol is CCCCN(CCCC)CCCCSc1ccc(O)cc1.
What is the InChIKey of 4-[4-(dibutylamino)butylsulfanyl]phenol?
The InChIKey is ZUZVQTQLIZYGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NOS/c1-3-5-13-19(14-6-4-2)15-7-8-16-21-18-11-9-17(20)10-12-18/h9-12,20H,3-8,13-16H2,1-2H3.
What are the key properties of 4-[4-(dibutylamino)butylsulfanyl]phenol?
4-[4-(dibutylamino)butylsulfanyl]phenol has a molecular weight of 309.52 g/mol, XLogP of 5.17, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dibutylamino)butylsulfanyl]phenol is sourced from PubChem (CID 2232571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).