2-(4-butoxyphenyl)thiomorpholine

C14H21NOS — CID 46233268

IUPAC2-(4-butoxyphenyl)thiomorpholine
SMILESCCCCOc1ccc(C2CNCCS2)cc1
InChIInChI=1S/C14H21NOS/c1-2-3-9-16-13-6-4-12(5-7-13)14-11-15-8-10-17-14/h4-7,14-15H,2-3,8-11H2,1H3
InChIKeySHHIIRIFRIVAFS-UHFFFAOYSA-N
MW251.39 g/mol
LogP3.24
Rot. Bonds5

About 2-(4-butoxyphenyl)thiomorpholine

2-(4-butoxyphenyl)thiomorpholine (PubChem CID 46233268) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is 2-(4-butoxyphenyl)thiomorpholine.

Molecular Properties

Compound Name2-(4-butoxyphenyl)thiomorpholine
PubChem CID46233268
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC Name2-(4-butoxyphenyl)thiomorpholine
SMILESCCCCOc1ccc(C2CNCCS2)cc1
InChIInChI=1S/C14H21NOS/c1-2-3-9-16-13-6-4-12(5-7-13)14-11-15-8-10-17-14/h4-7,14-15H,2-3,8-11H2,1H3
InChIKeySHHIIRIFRIVAFS-UHFFFAOYSA-N
XLogP3.24
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 53.24
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 2-(4-butoxyphenyl)thiomorpholine?
The IUPAC name of 2-(4-butoxyphenyl)thiomorpholine (CID 46233268) is 2-(4-butoxyphenyl)thiomorpholine.
What is the SMILES notation for 2-(4-butoxyphenyl)thiomorpholine?
The canonical SMILES for 2-(4-butoxyphenyl)thiomorpholine is CCCCOc1ccc(C2CNCCS2)cc1.
What is the InChIKey of 2-(4-butoxyphenyl)thiomorpholine?
The InChIKey is SHHIIRIFRIVAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c1-2-3-9-16-13-6-4-12(5-7-13)14-11-15-8-10-17-14/h4-7,14-15H,2-3,8-11H2,1H3.
What are the key properties of 2-(4-butoxyphenyl)thiomorpholine?
2-(4-butoxyphenyl)thiomorpholine has a molecular weight of 251.39 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxyphenyl)thiomorpholine is sourced from PubChem (CID 46233268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).