4-[2-(azepan-4-ylsulfanyl)ethyl]phenol

C14H21NOS — CID 115070669

IUPAC4-[2-(azepan-4-ylsulfanyl)ethyl]phenol
SMILESOc1ccc(CCSC2CCCNCC2)cc1
InChIInChI=1S/C14H21NOS/c16-13-5-3-12(4-6-13)8-11-17-14-2-1-9-15-10-7-14/h3-6,14-16H,1-2,7-11H2
InChIKeyLKGDVPYJLVYZGF-UHFFFAOYSA-N
MW251.39 g/mol
LogP2.81
Rot. Bonds4

About 4-[2-(azepan-4-ylsulfanyl)ethyl]phenol

4-[2-(azepan-4-ylsulfanyl)ethyl]phenol (PubChem CID 115070669) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is 4-[2-(azepan-4-ylsulfanyl)ethyl]phenol.

Molecular Properties

Compound Name4-[2-(azepan-4-ylsulfanyl)ethyl]phenol
PubChem CID115070669
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC Name4-[2-(azepan-4-ylsulfanyl)ethyl]phenol
SMILESOc1ccc(CCSC2CCCNCC2)cc1
InChIInChI=1S/C14H21NOS/c16-13-5-3-12(4-6-13)8-11-17-14-2-1-9-15-10-7-14/h3-6,14-16H,1-2,7-11H2
InChIKeyLKGDVPYJLVYZGF-UHFFFAOYSA-N
XLogP2.81
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(azepan-4-ylsulfanyl)ethyl]phenol?
The IUPAC name of 4-[2-(azepan-4-ylsulfanyl)ethyl]phenol (CID 115070669) is 4-[2-(azepan-4-ylsulfanyl)ethyl]phenol.
What is the SMILES notation for 4-[2-(azepan-4-ylsulfanyl)ethyl]phenol?
The canonical SMILES for 4-[2-(azepan-4-ylsulfanyl)ethyl]phenol is Oc1ccc(CCSC2CCCNCC2)cc1.
What is the InChIKey of 4-[2-(azepan-4-ylsulfanyl)ethyl]phenol?
The InChIKey is LKGDVPYJLVYZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c16-13-5-3-12(4-6-13)8-11-17-14-2-1-9-15-10-7-14/h3-6,14-16H,1-2,7-11H2.
What are the key properties of 4-[2-(azepan-4-ylsulfanyl)ethyl]phenol?
4-[2-(azepan-4-ylsulfanyl)ethyl]phenol has a molecular weight of 251.39 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(azepan-4-ylsulfanyl)ethyl]phenol is sourced from PubChem (CID 115070669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).