4-[2-(1,3-dioxan-2-yl)ethyl]-1,4-thiazepane

C11H21NO2S — CID 66472719

IUPAC4-[2-(1,3-dioxan-2-yl)ethyl]-1,4-thiazepane
SMILESC1COC(CCN2CCCSCC2)OC1
InChIInChI=1S/C11H21NO2S/c1-4-12(6-10-15-9-1)5-3-11-13-7-2-8-14-11/h11H,1-10H2
InChIKeyYMUGKFGLRGIJAI-UHFFFAOYSA-N
MW231.36 g/mol
LogP1.58
Rot. Bonds3

About 4-[2-(1,3-dioxan-2-yl)ethyl]-1,4-thiazepane

4-[2-(1,3-dioxan-2-yl)ethyl]-1,4-thiazepane (PubChem CID 66472719) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is 4-[2-(1,3-dioxan-2-yl)ethyl]-1,4-thiazepane.

Molecular Properties

Compound Name4-[2-(1,3-dioxan-2-yl)ethyl]-1,4-thiazepane
PubChem CID66472719
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Name4-[2-(1,3-dioxan-2-yl)ethyl]-1,4-thiazepane
SMILESC1COC(CCN2CCCSCC2)OC1
InChIInChI=1S/C11H21NO2S/c1-4-12(6-10-15-9-1)5-3-11-13-7-2-8-14-11/h11H,1-10H2
InChIKeyYMUGKFGLRGIJAI-UHFFFAOYSA-N
XLogP1.58
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-dioxan-2-yl)ethyl]-1,4-thiazepane?
The IUPAC name of 4-[2-(1,3-dioxan-2-yl)ethyl]-1,4-thiazepane (CID 66472719) is 4-[2-(1,3-dioxan-2-yl)ethyl]-1,4-thiazepane.
What is the SMILES notation for 4-[2-(1,3-dioxan-2-yl)ethyl]-1,4-thiazepane?
The canonical SMILES for 4-[2-(1,3-dioxan-2-yl)ethyl]-1,4-thiazepane is C1COC(CCN2CCCSCC2)OC1.
What is the InChIKey of 4-[2-(1,3-dioxan-2-yl)ethyl]-1,4-thiazepane?
The InChIKey is YMUGKFGLRGIJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-4-12(6-10-15-9-1)5-3-11-13-7-2-8-14-11/h11H,1-10H2.
What are the key properties of 4-[2-(1,3-dioxan-2-yl)ethyl]-1,4-thiazepane?
4-[2-(1,3-dioxan-2-yl)ethyl]-1,4-thiazepane has a molecular weight of 231.36 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-dioxan-2-yl)ethyl]-1,4-thiazepane is sourced from PubChem (CID 66472719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).