5-chloro-3-(3-methoxypentan-3-yl)-1,2,4-thiadiazole

C8H13ClN2OS — CID 116782254

IUPAC5-chloro-3-(3-methoxypentan-3-yl)-1,2,4-thiadiazole
SMILESCCC(CC)(OC)c1nsc(Cl)n1
InChIInChI=1S/C8H13ClN2OS/c1-4-8(5-2,12-3)6-10-7(9)13-11-6/h4-5H2,1-3H3
InChIKeyUBCHULSBEWSSCF-UHFFFAOYSA-N
MW220.72 g/mol
LogP2.85
Rot. Bonds4

About 5-chloro-3-(3-methoxypentan-3-yl)-1,2,4-thiadiazole

5-chloro-3-(3-methoxypentan-3-yl)-1,2,4-thiadiazole (PubChem CID 116782254) has the molecular formula C8H13ClN2OS and a molecular weight of 220.72 g/mol. Its IUPAC name is 5-chloro-3-(3-methoxypentan-3-yl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-chloro-3-(3-methoxypentan-3-yl)-1,2,4-thiadiazole
PubChem CID116782254
Molecular FormulaC8H13ClN2OS
Molecular Weight220.72 g/mol
Exact Mass220.04
IUPAC Name5-chloro-3-(3-methoxypentan-3-yl)-1,2,4-thiadiazole
SMILESCCC(CC)(OC)c1nsc(Cl)n1
InChIInChI=1S/C8H13ClN2OS/c1-4-8(5-2,12-3)6-10-7(9)13-11-6/h4-5H2,1-3H3
InChIKeyUBCHULSBEWSSCF-UHFFFAOYSA-N
XLogP2.85
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.72
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-methoxyethyl)-3-(3-methoxypentan-3-yl)-1,2,4-thiadiazol-5-amine
CID 116782404
[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 116741094
4-chloro-2-(3-methoxypentan-3-yl)-6-phenylpyrimidine
CID 116745666
2-(3-methoxypentan-3-yl)-1,3-thiazol-4-amine
CID 116782565
5-chloro-2-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 137017728
2-[4,6-diethyl-2-(3-methoxypentan-3-yl)pyrimidin-5-yl]ethanamine
CID 116779466
1-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 116741092
1-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
CID 116780262
1-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 116780257
(1R)-1-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565588
1-[3-(3-methoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 116741088
2-(3-methoxypentan-3-yl)pyrimidine-5-carbaldehyde
CID 116778403

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(3-methoxypentan-3-yl)-1,2,4-thiadiazole?
The IUPAC name of 5-chloro-3-(3-methoxypentan-3-yl)-1,2,4-thiadiazole (CID 116782254) is 5-chloro-3-(3-methoxypentan-3-yl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-chloro-3-(3-methoxypentan-3-yl)-1,2,4-thiadiazole?
The canonical SMILES for 5-chloro-3-(3-methoxypentan-3-yl)-1,2,4-thiadiazole is CCC(CC)(OC)c1nsc(Cl)n1.
What is the InChIKey of 5-chloro-3-(3-methoxypentan-3-yl)-1,2,4-thiadiazole?
The InChIKey is UBCHULSBEWSSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN2OS/c1-4-8(5-2,12-3)6-10-7(9)13-11-6/h4-5H2,1-3H3.
What are the key properties of 5-chloro-3-(3-methoxypentan-3-yl)-1,2,4-thiadiazole?
5-chloro-3-(3-methoxypentan-3-yl)-1,2,4-thiadiazole has a molecular weight of 220.72 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(3-methoxypentan-3-yl)-1,2,4-thiadiazole is sourced from PubChem (CID 116782254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).