6-cyclohexyl-1,11-dioxa-4,8-dithia-6-azacyclotridecane

C14H27NO2S2 — CID 139030641

IUPAC6-cyclohexyl-1,11-dioxa-4,8-dithia-6-azacyclotridecane
SMILESC1CCC(N2CSCCOCCOCCSC2)CC1
InChIInChI=1S/C14H27NO2S2/c1-2-4-14(5-3-1)15-12-18-10-8-16-6-7-17-9-11-19-13-15/h14H,1-13H2
InChIKeyCLXLIAMAWCUJSU-UHFFFAOYSA-N
MW305.51 g/mol
LogP3.05
Rot. Bonds1

About 6-cyclohexyl-1,11-dioxa-4,8-dithia-6-azacyclotridecane

6-cyclohexyl-1,11-dioxa-4,8-dithia-6-azacyclotridecane (PubChem CID 139030641) has the molecular formula C14H27NO2S2 and a molecular weight of 305.51 g/mol. Its IUPAC name is 6-cyclohexyl-1,11-dioxa-4,8-dithia-6-azacyclotridecane.

Molecular Properties

Compound Name6-cyclohexyl-1,11-dioxa-4,8-dithia-6-azacyclotridecane
PubChem CID139030641
Molecular FormulaC14H27NO2S2
Molecular Weight305.51 g/mol
Exact Mass305.15
IUPAC Name6-cyclohexyl-1,11-dioxa-4,8-dithia-6-azacyclotridecane
SMILESC1CCC(N2CSCCOCCOCCSC2)CC1
InChIInChI=1S/C14H27NO2S2/c1-2-4-14(5-3-1)15-12-18-10-8-16-6-7-17-9-11-19-13-15/h14H,1-13H2
InChIKeyCLXLIAMAWCUJSU-UHFFFAOYSA-N
XLogP3.05
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.51
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-1,11-dioxa-4,8-dithia-6-azacyclotridecane?
The IUPAC name of 6-cyclohexyl-1,11-dioxa-4,8-dithia-6-azacyclotridecane (CID 139030641) is 6-cyclohexyl-1,11-dioxa-4,8-dithia-6-azacyclotridecane.
What is the SMILES notation for 6-cyclohexyl-1,11-dioxa-4,8-dithia-6-azacyclotridecane?
The canonical SMILES for 6-cyclohexyl-1,11-dioxa-4,8-dithia-6-azacyclotridecane is C1CCC(N2CSCCOCCOCCSC2)CC1.
What is the InChIKey of 6-cyclohexyl-1,11-dioxa-4,8-dithia-6-azacyclotridecane?
The InChIKey is CLXLIAMAWCUJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO2S2/c1-2-4-14(5-3-1)15-12-18-10-8-16-6-7-17-9-11-19-13-15/h14H,1-13H2.
What are the key properties of 6-cyclohexyl-1,11-dioxa-4,8-dithia-6-azacyclotridecane?
6-cyclohexyl-1,11-dioxa-4,8-dithia-6-azacyclotridecane has a molecular weight of 305.51 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-1,11-dioxa-4,8-dithia-6-azacyclotridecane is sourced from PubChem (CID 139030641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).