4-[2-(4-butyltriazol-1-yl)-2-dibenzothiophen-2-ylethyl]thiomorpholine

C24H28N4S2 — CID 127050153

IUPAC4-[2-(4-butyltriazol-1-yl)-2-dibenzothiophen-2-ylethyl]thiomorpholine
SMILESCCCCc1cn(C(CN2CCSCC2)c2ccc3sc4ccccc4c3c2)nn1
InChIInChI=1S/C24H28N4S2/c1-2-3-6-19-16-28(26-25-19)22(17-27-11-13-29-14-12-27)18-9-10-24-21(15-18)20-7-4-5-8-23(20)30-24/h4-5,7-10,15-16,22H,2-3,6,11-14,17H2,1H3
InChIKeyBSIBDRKCUYNBPF-UHFFFAOYSA-N
MW436.65 g/mol
LogP5.63
Rot. Bonds7

About 4-[2-(4-butyltriazol-1-yl)-2-dibenzothiophen-2-ylethyl]thiomorpholine

4-[2-(4-butyltriazol-1-yl)-2-dibenzothiophen-2-ylethyl]thiomorpholine (PubChem CID 127050153) has the molecular formula C24H28N4S2 and a molecular weight of 436.65 g/mol. Its IUPAC name is 4-[2-(4-butyltriazol-1-yl)-2-dibenzothiophen-2-ylethyl]thiomorpholine.

Molecular Properties

Compound Name4-[2-(4-butyltriazol-1-yl)-2-dibenzothiophen-2-ylethyl]thiomorpholine
PubChem CID127050153
Molecular FormulaC24H28N4S2
Molecular Weight436.65 g/mol
Exact Mass436.18
IUPAC Name4-[2-(4-butyltriazol-1-yl)-2-dibenzothiophen-2-ylethyl]thiomorpholine
SMILESCCCCc1cn(C(CN2CCSCC2)c2ccc3sc4ccccc4c3c2)nn1
InChIInChI=1S/C24H28N4S2/c1-2-3-6-19-16-28(26-25-19)22(17-27-11-13-29-14-12-27)18-9-10-24-21(15-18)20-7-4-5-8-23(20)30-24/h4-5,7-10,15-16,22H,2-3,6,11-14,17H2,1H3
InChIKeyBSIBDRKCUYNBPF-UHFFFAOYSA-N
XLogP5.63
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.65
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-butyltriazol-1-yl)-2-dibenzothiophen-2-ylethyl]thiomorpholine?
The IUPAC name of 4-[2-(4-butyltriazol-1-yl)-2-dibenzothiophen-2-ylethyl]thiomorpholine (CID 127050153) is 4-[2-(4-butyltriazol-1-yl)-2-dibenzothiophen-2-ylethyl]thiomorpholine.
What is the SMILES notation for 4-[2-(4-butyltriazol-1-yl)-2-dibenzothiophen-2-ylethyl]thiomorpholine?
The canonical SMILES for 4-[2-(4-butyltriazol-1-yl)-2-dibenzothiophen-2-ylethyl]thiomorpholine is CCCCc1cn(C(CN2CCSCC2)c2ccc3sc4ccccc4c3c2)nn1.
What is the InChIKey of 4-[2-(4-butyltriazol-1-yl)-2-dibenzothiophen-2-ylethyl]thiomorpholine?
The InChIKey is BSIBDRKCUYNBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4S2/c1-2-3-6-19-16-28(26-25-19)22(17-27-11-13-29-14-12-27)18-9-10-24-21(15-18)20-7-4-5-8-23(20)30-24/h4-5,7-10,15-16,22H,2-3,6,11-14,17H2,1H3.
What are the key properties of 4-[2-(4-butyltriazol-1-yl)-2-dibenzothiophen-2-ylethyl]thiomorpholine?
4-[2-(4-butyltriazol-1-yl)-2-dibenzothiophen-2-ylethyl]thiomorpholine has a molecular weight of 436.65 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-butyltriazol-1-yl)-2-dibenzothiophen-2-ylethyl]thiomorpholine is sourced from PubChem (CID 127050153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).