triethyl-[3-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]-3-oxopropyl]azanium

C15H27N2OS2+ — CID 164942857

IUPACtriethyl-[3-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]-3-oxopropyl]azanium
SMILESCC[N+](CC)(CC)CCC(=O)SCCc1scnc1C
InChIInChI=1S/C15H27N2OS2/c1-5-17(6-2,7-3)10-8-15(18)19-11-9-14-13(4)16-12-20-14/h12H,5-11H2,1-4H3/q+1
InChIKeySUVCYDOTLFHGBK-UHFFFAOYSA-N
MW315.53 g/mol
LogP3.52
Rot. Bonds9

About triethyl-[3-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]-3-oxopropyl]azanium

triethyl-[3-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]-3-oxopropyl]azanium (PubChem CID 164942857) has the molecular formula C15H27N2OS2+ and a molecular weight of 315.53 g/mol. Its IUPAC name is triethyl-[3-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]-3-oxopropyl]azanium.

Molecular Properties

Compound Nametriethyl-[3-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]-3-oxopropyl]azanium
PubChem CID164942857
Molecular FormulaC15H27N2OS2+
Molecular Weight315.53 g/mol
Exact Mass315.16
IUPAC Nametriethyl-[3-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]-3-oxopropyl]azanium
SMILESCC[N+](CC)(CC)CCC(=O)SCCc1scnc1C
InChIInChI=1S/C15H27N2OS2/c1-5-17(6-2,7-3)10-8-15(18)19-11-9-14-13(4)16-12-20-14/h12H,5-11H2,1-4H3/q+1
InChIKeySUVCYDOTLFHGBK-UHFFFAOYSA-N
XLogP3.52
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.53
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of triethyl-[3-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]-3-oxopropyl]azanium?
The IUPAC name of triethyl-[3-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]-3-oxopropyl]azanium (CID 164942857) is triethyl-[3-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]-3-oxopropyl]azanium.
What is the SMILES notation for triethyl-[3-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]-3-oxopropyl]azanium?
The canonical SMILES for triethyl-[3-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]-3-oxopropyl]azanium is CC[N+](CC)(CC)CCC(=O)SCCc1scnc1C.
What is the InChIKey of triethyl-[3-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]-3-oxopropyl]azanium?
The InChIKey is SUVCYDOTLFHGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N2OS2/c1-5-17(6-2,7-3)10-8-15(18)19-11-9-14-13(4)16-12-20-14/h12H,5-11H2,1-4H3/q+1.
What are the key properties of triethyl-[3-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]-3-oxopropyl]azanium?
triethyl-[3-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]-3-oxopropyl]azanium has a molecular weight of 315.53 g/mol, XLogP of 3.52, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[3-[2-(4-methyl-1,3-thiazol-5-yl)ethylsulfanyl]-3-oxopropyl]azanium is sourced from PubChem (CID 164942857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).