2-butylsulfanyl-4-methyl-1,3-oxazole

C8H13NOS — CID 21329735

IUPAC2-butylsulfanyl-4-methyl-1,3-oxazole
SMILESCCCCSc1nc(C)co1
InChIInChI=1S/C8H13NOS/c1-3-4-5-11-8-9-7(2)6-10-8/h6H,3-5H2,1-2H3
InChIKeyFIVZZSQNOFRFCO-UHFFFAOYSA-N
MW171.27 g/mol
LogP2.88
Rot. Bonds4

About 2-butylsulfanyl-4-methyl-1,3-oxazole

2-butylsulfanyl-4-methyl-1,3-oxazole (PubChem CID 21329735) has the molecular formula C8H13NOS and a molecular weight of 171.27 g/mol. Its IUPAC name is 2-butylsulfanyl-4-methyl-1,3-oxazole.

Molecular Properties

Compound Name2-butylsulfanyl-4-methyl-1,3-oxazole
PubChem CID21329735
Molecular FormulaC8H13NOS
Molecular Weight171.27 g/mol
Exact Mass171.07
IUPAC Name2-butylsulfanyl-4-methyl-1,3-oxazole
SMILESCCCCSc1nc(C)co1
InChIInChI=1S/C8H13NOS/c1-3-4-5-11-8-9-7(2)6-10-8/h6H,3-5H2,1-2H3
InChIKeyFIVZZSQNOFRFCO-UHFFFAOYSA-N
XLogP2.88
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.27
LogP ≤ 52.88
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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Related Compounds

2-Methylsulfanyl-1,3-oxazole-4-carbaldehyde
CID 44574370
Trimethyl-(4-methyl-1,3-oxazol-2-yl)stannane
CID 13812584
4-Methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole
CID 12993962
4-Chloromethyl-2-(3,4,4-trifluoro-3-butenylthio)oxazole
CID 12993972
4-Methylthiomethyl-2-(3,4,4-trifluoro-3-butenylthio)oxazole
CID 12993973
2-(4,4-Difluorobut-3-enylsulfonyl)-4-methyl-1,3-oxazole
CID 17890006
2-(4,4-Difluorobut-3-enylsulfanyl)-4-(trifluoromethyl)-1,3-oxazole
CID 21850560
2-(4,4-Difluorobut-3-enylsulfanyl)-4-methyl-1,3-oxazole
CID 21850590
4-(chloromethyl)-2-[(E)-3,4-difluoropent-3-enyl]sulfanyl-1,3-oxazole
CID 142084189
4-Methyl-2-(trifluoromethylsulfanyl)-1,3-oxazole
CID 144946107
4-Methyl-2-(propargylthio)oxazole
CID 86212855
Ethyl 2-fluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]acetate
CID 106920819

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-4-methyl-1,3-oxazole?
The IUPAC name of 2-butylsulfanyl-4-methyl-1,3-oxazole (CID 21329735) is 2-butylsulfanyl-4-methyl-1,3-oxazole.
What is the SMILES notation for 2-butylsulfanyl-4-methyl-1,3-oxazole?
The canonical SMILES for 2-butylsulfanyl-4-methyl-1,3-oxazole is CCCCSc1nc(C)co1.
What is the InChIKey of 2-butylsulfanyl-4-methyl-1,3-oxazole?
The InChIKey is FIVZZSQNOFRFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NOS/c1-3-4-5-11-8-9-7(2)6-10-8/h6H,3-5H2,1-2H3.
What are the key properties of 2-butylsulfanyl-4-methyl-1,3-oxazole?
2-butylsulfanyl-4-methyl-1,3-oxazole has a molecular weight of 171.27 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-4-methyl-1,3-oxazole is sourced from PubChem (CID 21329735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).