4-(1,5,3-dithiazocan-3-yl)phenol

C11H15NOS2 — CID 146020778

IUPAC4-(1,5,3-dithiazocan-3-yl)phenol
SMILESOc1ccc(N2CSCCCSC2)cc1
InChIInChI=1S/C11H15NOS2/c13-11-4-2-10(3-5-11)12-8-14-6-1-7-15-9-12/h2-5,13H,1,6-9H2
InChIKeyLZDCKUIUIIYURR-UHFFFAOYSA-N
MW241.38 g/mol
LogP2.98
Rot. Bonds1

About 4-(1,5,3-dithiazocan-3-yl)phenol

4-(1,5,3-dithiazocan-3-yl)phenol (PubChem CID 146020778) has the molecular formula C11H15NOS2 and a molecular weight of 241.38 g/mol. Its IUPAC name is 4-(1,5,3-dithiazocan-3-yl)phenol.

Molecular Properties

Compound Name4-(1,5,3-dithiazocan-3-yl)phenol
PubChem CID146020778
Molecular FormulaC11H15NOS2
Molecular Weight241.38 g/mol
Exact Mass241.06
IUPAC Name4-(1,5,3-dithiazocan-3-yl)phenol
SMILESOc1ccc(N2CSCCCSC2)cc1
InChIInChI=1S/C11H15NOS2/c13-11-4-2-10(3-5-11)12-8-14-6-1-7-15-9-12/h2-5,13H,1,6-9H2
InChIKeyLZDCKUIUIIYURR-UHFFFAOYSA-N
XLogP2.98
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1,5,3-dithiazocan-3-yl)phenol?
The IUPAC name of 4-(1,5,3-dithiazocan-3-yl)phenol (CID 146020778) is 4-(1,5,3-dithiazocan-3-yl)phenol.
What is the SMILES notation for 4-(1,5,3-dithiazocan-3-yl)phenol?
The canonical SMILES for 4-(1,5,3-dithiazocan-3-yl)phenol is Oc1ccc(N2CSCCCSC2)cc1.
What is the InChIKey of 4-(1,5,3-dithiazocan-3-yl)phenol?
The InChIKey is LZDCKUIUIIYURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NOS2/c13-11-4-2-10(3-5-11)12-8-14-6-1-7-15-9-12/h2-5,13H,1,6-9H2.
What are the key properties of 4-(1,5,3-dithiazocan-3-yl)phenol?
4-(1,5,3-dithiazocan-3-yl)phenol has a molecular weight of 241.38 g/mol, XLogP of 2.98, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,5,3-dithiazocan-3-yl)phenol is sourced from PubChem (CID 146020778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).