3-(azepan-4-ylsulfanyl)phenol

C12H17NOS — CID 105481170

IUPAC3-(azepan-4-ylsulfanyl)phenol
SMILESOc1cccc(SC2CCCNCC2)c1
InChIInChI=1S/C12H17NOS/c14-10-3-1-4-12(9-10)15-11-5-2-7-13-8-6-11/h1,3-4,9,11,13-14H,2,5-8H2
InChIKeyUFPNHQQPDJEDBS-UHFFFAOYSA-N
MW223.34 g/mol
LogP2.63
Rot. Bonds2

About 3-(azepan-4-ylsulfanyl)phenol

3-(azepan-4-ylsulfanyl)phenol (PubChem CID 105481170) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is 3-(azepan-4-ylsulfanyl)phenol.

Molecular Properties

Compound Name3-(azepan-4-ylsulfanyl)phenol
PubChem CID105481170
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name3-(azepan-4-ylsulfanyl)phenol
SMILESOc1cccc(SC2CCCNCC2)c1
InChIInChI=1S/C12H17NOS/c14-10-3-1-4-12(9-10)15-11-5-2-7-13-8-6-11/h1,3-4,9,11,13-14H,2,5-8H2
InChIKeyUFPNHQQPDJEDBS-UHFFFAOYSA-N
XLogP2.63
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(azepan-4-ylsulfanyl)phenol?
The IUPAC name of 3-(azepan-4-ylsulfanyl)phenol (CID 105481170) is 3-(azepan-4-ylsulfanyl)phenol.
What is the SMILES notation for 3-(azepan-4-ylsulfanyl)phenol?
The canonical SMILES for 3-(azepan-4-ylsulfanyl)phenol is Oc1cccc(SC2CCCNCC2)c1.
What is the InChIKey of 3-(azepan-4-ylsulfanyl)phenol?
The InChIKey is UFPNHQQPDJEDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NOS/c14-10-3-1-4-12(9-10)15-11-5-2-7-13-8-6-11/h1,3-4,9,11,13-14H,2,5-8H2.
What are the key properties of 3-(azepan-4-ylsulfanyl)phenol?
3-(azepan-4-ylsulfanyl)phenol has a molecular weight of 223.34 g/mol, XLogP of 2.63, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-4-ylsulfanyl)phenol is sourced from PubChem (CID 105481170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).