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

C19H29NOS — CID 11045407

IUPAC(4S)-2-methyl-4-octyl-4-(phenylsulfanylmethyl)-5H-1,3-oxazole
SMILESCCCCCCCC[C@@]1(CSc2ccccc2)COC(C)=N1
InChIInChI=1S/C19H29NOS/c1-3-4-5-6-7-11-14-19(15-21-17(2)20-19)16-22-18-12-9-8-10-13-18/h8-10,12-13H,3-7,11,14-16H2,1-2H3/t19-/m0/s1
InChIKeyZHOVCLWHKACEKC-IBGZPJMESA-N
MW319.51 g/mol
LogP5.72
Rot. Bonds10

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

(4S)-2-methyl-4-octyl-4-(phenylsulfanylmethyl)-5H-1,3-oxazole (PubChem CID 11045407) has the molecular formula C19H29NOS and a molecular weight of 319.51 g/mol. Its IUPAC name is (4S)-2-methyl-4-octyl-4-(phenylsulfanylmethyl)-5H-1,3-oxazole.

Molecular Properties

Compound Name(4S)-2-methyl-4-octyl-4-(phenylsulfanylmethyl)-5H-1,3-oxazole
PubChem CID11045407
Molecular FormulaC19H29NOS
Molecular Weight319.51 g/mol
Exact Mass319.20
IUPAC Name(4S)-2-methyl-4-octyl-4-(phenylsulfanylmethyl)-5H-1,3-oxazole
SMILESCCCCCCCC[C@@]1(CSc2ccccc2)COC(C)=N1
InChIInChI=1S/C19H29NOS/c1-3-4-5-6-7-11-14-19(15-21-17(2)20-19)16-22-18-12-9-8-10-13-18/h8-10,12-13H,3-7,11,14-16H2,1-2H3/t19-/m0/s1
InChIKeyZHOVCLWHKACEKC-IBGZPJMESA-N
XLogP5.72
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.51
LogP ≤ 55.72
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-ethyl-4-methyl-4-(phenylsulfanylmethyl)-5H-1,3-oxazole
CID 163754733
(4S)-2-tert-butyl-4-octyl-4-(phenylsulfanylmethyl)-5H-1,3-oxazole
CID 11100523
CID 11825329
CID 11825329
4,4-dimethyl-2-(phenylsulfanylmethyl)-5H-1,3-oxazole
CID 13929822
2-(5-bromo-1-phenylsulfanylpentyl)-4,4-dimethyl-5H-1,3-oxazole
CID 13929834
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-methyl-4-octyl-4-(phenylsulfanylmethyl)-5H-1,3-oxazole?
The IUPAC name of (4S)-2-methyl-4-octyl-4-(phenylsulfanylmethyl)-5H-1,3-oxazole (CID 11045407) is (4S)-2-methyl-4-octyl-4-(phenylsulfanylmethyl)-5H-1,3-oxazole.
What is the SMILES notation for (4S)-2-methyl-4-octyl-4-(phenylsulfanylmethyl)-5H-1,3-oxazole?
The canonical SMILES for (4S)-2-methyl-4-octyl-4-(phenylsulfanylmethyl)-5H-1,3-oxazole is CCCCCCCC[C@@]1(CSc2ccccc2)COC(C)=N1.
What is the InChIKey of (4S)-2-methyl-4-octyl-4-(phenylsulfanylmethyl)-5H-1,3-oxazole?
The InChIKey is ZHOVCLWHKACEKC-IBGZPJMESA-N. The full InChI is InChI=1S/C19H29NOS/c1-3-4-5-6-7-11-14-19(15-21-17(2)20-19)16-22-18-12-9-8-10-13-18/h8-10,12-13H,3-7,11,14-16H2,1-2H3/t19-/m0/s1.
What are the key properties of (4S)-2-methyl-4-octyl-4-(phenylsulfanylmethyl)-5H-1,3-oxazole?
(4S)-2-methyl-4-octyl-4-(phenylsulfanylmethyl)-5H-1,3-oxazole has a molecular weight of 319.51 g/mol, XLogP of 5.72, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-methyl-4-octyl-4-(phenylsulfanylmethyl)-5H-1,3-oxazole is sourced from PubChem (CID 11045407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).