(4S)-2-tert-butyl-4-octyl-4-(phenylsulfanylmethyl)-5H-1,3-oxazole

C22H35NOS — CID 11100523

IUPAC(4S)-2-tert-butyl-4-octyl-4-(phenylsulfanylmethyl)-5H-1,3-oxazole
SMILESCCCCCCCC[C@@]1(CSc2ccccc2)COC(C(C)(C)C)=N1
InChIInChI=1S/C22H35NOS/c1-5-6-7-8-9-13-16-22(17-24-20(23-22)21(2,3)4)18-25-19-14-11-10-12-15-19/h10-12,14-15H,5-9,13,16-18H2,1-4H3/t22-/m0/s1
InChIKeyGYUQYKDMYOYDPT-QFIPXVFZSA-N
MW361.60 g/mol
LogP6.74
Rot. Bonds10

About (4S)-2-tert-butyl-4-octyl-4-(phenylsulfanylmethyl)-5H-1,3-oxazole

(4S)-2-tert-butyl-4-octyl-4-(phenylsulfanylmethyl)-5H-1,3-oxazole (PubChem CID 11100523) has the molecular formula C22H35NOS and a molecular weight of 361.60 g/mol. Its IUPAC name is (4S)-2-tert-butyl-4-octyl-4-(phenylsulfanylmethyl)-5H-1,3-oxazole.

Molecular Properties

Compound Name(4S)-2-tert-butyl-4-octyl-4-(phenylsulfanylmethyl)-5H-1,3-oxazole
PubChem CID11100523
Molecular FormulaC22H35NOS
Molecular Weight361.60 g/mol
Exact Mass361.24
IUPAC Name(4S)-2-tert-butyl-4-octyl-4-(phenylsulfanylmethyl)-5H-1,3-oxazole
SMILESCCCCCCCC[C@@]1(CSc2ccccc2)COC(C(C)(C)C)=N1
InChIInChI=1S/C22H35NOS/c1-5-6-7-8-9-13-16-22(17-24-20(23-22)21(2,3)4)18-25-19-14-11-10-12-15-19/h10-12,14-15H,5-9,13,16-18H2,1-4H3/t22-/m0/s1
InChIKeyGYUQYKDMYOYDPT-QFIPXVFZSA-N
XLogP6.74
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.60
LogP ≤ 56.74
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

(4S)-2-methyl-4-octyl-4-(phenylsulfanylmethyl)-5H-1,3-oxazole
CID 11045407
CID 11825329
CID 11825329
2-(6-bromo-1-phenylsulfanylhexyl)-4,4-dimethyl-5H-1,3-oxazole
CID 13929835
2-(7-bromo-1-phenylsulfanylheptyl)-4,4-dimethyl-5H-1,3-oxazole
CID 13929836
1-(2-Phenylsulfanylethoxymethyl)cycloheptan-1-amine
CID 79222994

Frequently Asked Questions

What is the IUPAC name of (4S)-2-tert-butyl-4-octyl-4-(phenylsulfanylmethyl)-5H-1,3-oxazole?
The IUPAC name of (4S)-2-tert-butyl-4-octyl-4-(phenylsulfanylmethyl)-5H-1,3-oxazole (CID 11100523) is (4S)-2-tert-butyl-4-octyl-4-(phenylsulfanylmethyl)-5H-1,3-oxazole.
What is the SMILES notation for (4S)-2-tert-butyl-4-octyl-4-(phenylsulfanylmethyl)-5H-1,3-oxazole?
The canonical SMILES for (4S)-2-tert-butyl-4-octyl-4-(phenylsulfanylmethyl)-5H-1,3-oxazole is CCCCCCCC[C@@]1(CSc2ccccc2)COC(C(C)(C)C)=N1.
What is the InChIKey of (4S)-2-tert-butyl-4-octyl-4-(phenylsulfanylmethyl)-5H-1,3-oxazole?
The InChIKey is GYUQYKDMYOYDPT-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H35NOS/c1-5-6-7-8-9-13-16-22(17-24-20(23-22)21(2,3)4)18-25-19-14-11-10-12-15-19/h10-12,14-15H,5-9,13,16-18H2,1-4H3/t22-/m0/s1.
What are the key properties of (4S)-2-tert-butyl-4-octyl-4-(phenylsulfanylmethyl)-5H-1,3-oxazole?
(4S)-2-tert-butyl-4-octyl-4-(phenylsulfanylmethyl)-5H-1,3-oxazole has a molecular weight of 361.60 g/mol, XLogP of 6.74, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-tert-butyl-4-octyl-4-(phenylsulfanylmethyl)-5H-1,3-oxazole is sourced from PubChem (CID 11100523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).