4-(azepan-4-ylmethylsulfanylmethyl)phenol

C14H21NOS — CID 115070892

IUPAC4-(azepan-4-ylmethylsulfanylmethyl)phenol
SMILESOc1ccc(CSCC2CCCNCC2)cc1
InChIInChI=1S/C14H21NOS/c16-14-5-3-13(4-6-14)11-17-10-12-2-1-8-15-9-7-12/h3-6,12,15-16H,1-2,7-11H2
InChIKeyJRRGJOCONJVFGP-UHFFFAOYSA-N
MW251.39 g/mol
LogP3.02
Rot. Bonds4

About 4-(azepan-4-ylmethylsulfanylmethyl)phenol

4-(azepan-4-ylmethylsulfanylmethyl)phenol (PubChem CID 115070892) has the molecular formula C14H21NOS and a molecular weight of 251.39 g/mol. Its IUPAC name is 4-(azepan-4-ylmethylsulfanylmethyl)phenol.

Molecular Properties

Compound Name4-(azepan-4-ylmethylsulfanylmethyl)phenol
PubChem CID115070892
Molecular FormulaC14H21NOS
Molecular Weight251.39 g/mol
Exact Mass251.13
IUPAC Name4-(azepan-4-ylmethylsulfanylmethyl)phenol
SMILESOc1ccc(CSCC2CCCNCC2)cc1
InChIInChI=1S/C14H21NOS/c16-14-5-3-13(4-6-14)11-17-10-12-2-1-8-15-9-7-12/h3-6,12,15-16H,1-2,7-11H2
InChIKeyJRRGJOCONJVFGP-UHFFFAOYSA-N
XLogP3.02
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 ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(azepan-4-ylmethyl)phenol
CID 83261604
4-[2-(azepan-4-yl)ethyl]phenol
CID 84685003
[4-(cyclopentylmethylsulfanylmethyl)phenyl]methanol
CID 112630936
4-(piperidin-4-ylmethyl)phenol
CID 17039495
4-(piperidin-4-ylsulfanylmethyl)phenol
CID 115070212
4-[2-(azepan-4-ylsulfanyl)ethyl]phenol
CID 115070669
4-(pyrrolidin-3-ylmethylsulfanylmethyl)pyridine
CID 71637133
4-(phenylsulfanylmethyl)azepane
CID 105478503
3-(azepan-4-ylmethyl)phenol
CID 83261812
4-[(4-iodophenyl)methyl]azepane
CID 83262135
4-[2-[cyclopropyl(piperidin-4-ylmethyl)amino]propyl]phenol
CID 115496134
4-[(3,4-dichlorophenyl)methyl]azepane
CID 83261164

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-4-ylmethylsulfanylmethyl)phenol?
The IUPAC name of 4-(azepan-4-ylmethylsulfanylmethyl)phenol (CID 115070892) is 4-(azepan-4-ylmethylsulfanylmethyl)phenol.
What is the SMILES notation for 4-(azepan-4-ylmethylsulfanylmethyl)phenol?
The canonical SMILES for 4-(azepan-4-ylmethylsulfanylmethyl)phenol is Oc1ccc(CSCC2CCCNCC2)cc1.
What is the InChIKey of 4-(azepan-4-ylmethylsulfanylmethyl)phenol?
The InChIKey is JRRGJOCONJVFGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c16-14-5-3-13(4-6-14)11-17-10-12-2-1-8-15-9-7-12/h3-6,12,15-16H,1-2,7-11H2.
What are the key properties of 4-(azepan-4-ylmethylsulfanylmethyl)phenol?
4-(azepan-4-ylmethylsulfanylmethyl)phenol has a molecular weight of 251.39 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-4-ylmethylsulfanylmethyl)phenol is sourced from PubChem (CID 115070892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).