2-butylsulfanyl-5-deuterio-1,3-oxazole

C7H11NOS — CID 134857604

IUPAC2-butylsulfanyl-5-deuterio-1,3-oxazole
SMILES[2H]c1cnc(SCCCC)o1
InChIInChI=1S/C7H11NOS/c1-2-3-6-10-7-8-4-5-9-7/h4-5H,2-3,6H2,1H3/i5D
InChIKeyMIIREBSIPCFUCK-UICOGKGYSA-N
MW158.24 g/mol
LogP2.57
Rot. Bonds4

About 2-butylsulfanyl-5-deuterio-1,3-oxazole

2-butylsulfanyl-5-deuterio-1,3-oxazole (PubChem CID 134857604) has the molecular formula C7H11NOS and a molecular weight of 158.24 g/mol. Its IUPAC name is 2-butylsulfanyl-5-deuterio-1,3-oxazole.

Molecular Properties

Compound Name2-butylsulfanyl-5-deuterio-1,3-oxazole
PubChem CID134857604
Molecular FormulaC7H11NOS
Molecular Weight158.24 g/mol
Exact Mass158.06
IUPAC Name2-butylsulfanyl-5-deuterio-1,3-oxazole
SMILES[2H]c1cnc(SCCCC)o1
InChIInChI=1S/C7H11NOS/c1-2-3-6-10-7-8-4-5-9-7/h4-5H,2-3,6H2,1H3/i5D
InChIKeyMIIREBSIPCFUCK-UICOGKGYSA-N
XLogP2.57
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-5-deuterio-1,3-oxazole?
The IUPAC name of 2-butylsulfanyl-5-deuterio-1,3-oxazole (CID 134857604) is 2-butylsulfanyl-5-deuterio-1,3-oxazole.
What is the SMILES notation for 2-butylsulfanyl-5-deuterio-1,3-oxazole?
The canonical SMILES for 2-butylsulfanyl-5-deuterio-1,3-oxazole is [2H]c1cnc(SCCCC)o1.
What is the InChIKey of 2-butylsulfanyl-5-deuterio-1,3-oxazole?
The InChIKey is MIIREBSIPCFUCK-UICOGKGYSA-N. The full InChI is InChI=1S/C7H11NOS/c1-2-3-6-10-7-8-4-5-9-7/h4-5H,2-3,6H2,1H3/i5D.
What are the key properties of 2-butylsulfanyl-5-deuterio-1,3-oxazole?
2-butylsulfanyl-5-deuterio-1,3-oxazole has a molecular weight of 158.24 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-5-deuterio-1,3-oxazole is sourced from PubChem (CID 134857604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).