4-[4-(diethylamino)butylsulfanyl]phenol

C14H23NOS — CID 2232585

IUPAC4-[4-(diethylamino)butylsulfanyl]phenol
SMILESCCN(CC)CCCCSc1ccc(O)cc1
InChIInChI=1S/C14H23NOS/c1-3-15(4-2)11-5-6-12-17-14-9-7-13(16)8-10-14/h7-10,16H,3-6,11-12H2,1-2H3
InChIKeyMOBBQSSLXNBETK-UHFFFAOYSA-N
MW253.41 g/mol
LogP3.61
Rot. Bonds8

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

4-[4-(diethylamino)butylsulfanyl]phenol (PubChem CID 2232585) has the molecular formula C14H23NOS and a molecular weight of 253.41 g/mol. Its IUPAC name is 4-[4-(diethylamino)butylsulfanyl]phenol.

Molecular Properties

Compound Name4-[4-(diethylamino)butylsulfanyl]phenol
PubChem CID2232585
Molecular FormulaC14H23NOS
Molecular Weight253.41 g/mol
Exact Mass253.15
IUPAC Name4-[4-(diethylamino)butylsulfanyl]phenol
SMILESCCN(CC)CCCCSc1ccc(O)cc1
InChIInChI=1S/C14H23NOS/c1-3-15(4-2)11-5-6-12-17-14-9-7-13(16)8-10-14/h7-10,16H,3-6,11-12H2,1-2H3
InChIKeyMOBBQSSLXNBETK-UHFFFAOYSA-N
XLogP3.61
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 53.61
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-(diethylamino)butylsulfanyl]phenol?
The IUPAC name of 4-[4-(diethylamino)butylsulfanyl]phenol (CID 2232585) is 4-[4-(diethylamino)butylsulfanyl]phenol.
What is the SMILES notation for 4-[4-(diethylamino)butylsulfanyl]phenol?
The canonical SMILES for 4-[4-(diethylamino)butylsulfanyl]phenol is CCN(CC)CCCCSc1ccc(O)cc1.
What is the InChIKey of 4-[4-(diethylamino)butylsulfanyl]phenol?
The InChIKey is MOBBQSSLXNBETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NOS/c1-3-15(4-2)11-5-6-12-17-14-9-7-13(16)8-10-14/h7-10,16H,3-6,11-12H2,1-2H3.
What are the key properties of 4-[4-(diethylamino)butylsulfanyl]phenol?
4-[4-(diethylamino)butylsulfanyl]phenol has a molecular weight of 253.41 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(diethylamino)butylsulfanyl]phenol is sourced from PubChem (CID 2232585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).