2-[5,5,5-tris(methylsulfanyl)pentoxy]-1,3-thiazole

C11H19NOS4 — CID 54237128

IUPAC2-[5,5,5-tris(methylsulfanyl)pentoxy]-1,3-thiazole
SMILESCSC(CCCCOc1nccs1)(SC)SC
InChIInChI=1S/C11H19NOS4/c1-14-11(15-2,16-3)6-4-5-8-13-10-12-7-9-17-10/h7,9H,4-6,8H2,1-3H3
InChIKeyQNIYHFGSQIZNFI-UHFFFAOYSA-N
MW309.55 g/mol
LogP4.43
Rot. Bonds9

About 2-[5,5,5-tris(methylsulfanyl)pentoxy]-1,3-thiazole

2-[5,5,5-tris(methylsulfanyl)pentoxy]-1,3-thiazole (PubChem CID 54237128) has the molecular formula C11H19NOS4 and a molecular weight of 309.55 g/mol. Its IUPAC name is 2-[5,5,5-tris(methylsulfanyl)pentoxy]-1,3-thiazole.

Molecular Properties

Compound Name2-[5,5,5-tris(methylsulfanyl)pentoxy]-1,3-thiazole
PubChem CID54237128
Molecular FormulaC11H19NOS4
Molecular Weight309.55 g/mol
Exact Mass309.03
IUPAC Name2-[5,5,5-tris(methylsulfanyl)pentoxy]-1,3-thiazole
SMILESCSC(CCCCOc1nccs1)(SC)SC
InChIInChI=1S/C11H19NOS4/c1-14-11(15-2,16-3)6-4-5-8-13-10-12-7-9-17-10/h7,9H,4-6,8H2,1-3H3
InChIKeyQNIYHFGSQIZNFI-UHFFFAOYSA-N
XLogP4.43
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.55
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5,5,5-tris(methylsulfanyl)pentoxy]-1,3-thiazole?
The IUPAC name of 2-[5,5,5-tris(methylsulfanyl)pentoxy]-1,3-thiazole (CID 54237128) is 2-[5,5,5-tris(methylsulfanyl)pentoxy]-1,3-thiazole.
What is the SMILES notation for 2-[5,5,5-tris(methylsulfanyl)pentoxy]-1,3-thiazole?
The canonical SMILES for 2-[5,5,5-tris(methylsulfanyl)pentoxy]-1,3-thiazole is CSC(CCCCOc1nccs1)(SC)SC.
What is the InChIKey of 2-[5,5,5-tris(methylsulfanyl)pentoxy]-1,3-thiazole?
The InChIKey is QNIYHFGSQIZNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NOS4/c1-14-11(15-2,16-3)6-4-5-8-13-10-12-7-9-17-10/h7,9H,4-6,8H2,1-3H3.
What are the key properties of 2-[5,5,5-tris(methylsulfanyl)pentoxy]-1,3-thiazole?
2-[5,5,5-tris(methylsulfanyl)pentoxy]-1,3-thiazole has a molecular weight of 309.55 g/mol, XLogP of 4.43, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,5,5-tris(methylsulfanyl)pentoxy]-1,3-thiazole is sourced from PubChem (CID 54237128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).