2-(1-dodecylsulfanylpropan-2-yl)-4,5-dihydro-1,3-oxazole

C18H35NOS — CID 154087906

IUPAC2-(1-dodecylsulfanylpropan-2-yl)-4,5-dihydro-1,3-oxazole
SMILESCCCCCCCCCCCCSCC(C)C1=NCCO1
InChIInChI=1S/C18H35NOS/c1-3-4-5-6-7-8-9-10-11-12-15-21-16-17(2)18-19-13-14-20-18/h17H,3-16H2,1-2H3
InChIKeyUJFPWTWHKKVRHN-UHFFFAOYSA-N
MW313.55 g/mol
LogP5.71
Rot. Bonds14

About 2-(1-dodecylsulfanylpropan-2-yl)-4,5-dihydro-1,3-oxazole

2-(1-dodecylsulfanylpropan-2-yl)-4,5-dihydro-1,3-oxazole (PubChem CID 154087906) has the molecular formula C18H35NOS and a molecular weight of 313.55 g/mol. Its IUPAC name is 2-(1-dodecylsulfanylpropan-2-yl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name2-(1-dodecylsulfanylpropan-2-yl)-4,5-dihydro-1,3-oxazole
PubChem CID154087906
Molecular FormulaC18H35NOS
Molecular Weight313.55 g/mol
Exact Mass313.24
IUPAC Name2-(1-dodecylsulfanylpropan-2-yl)-4,5-dihydro-1,3-oxazole
SMILESCCCCCCCCCCCCSCC(C)C1=NCCO1
InChIInChI=1S/C18H35NOS/c1-3-4-5-6-7-8-9-10-11-12-15-21-16-17(2)18-19-13-14-20-18/h17H,3-16H2,1-2H3
InChIKeyUJFPWTWHKKVRHN-UHFFFAOYSA-N
XLogP5.71
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.55
LogP ≤ 55.71
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-decan-2-yl-4,5-dihydro-1,3-oxazole
CID 19825999
1-(2-hexylsulfanylpropylsulfanyl)hexane
CID 4232997
1-decylsulfanyldecane;hydrofluoride
CID 174965550
2-nonadecyl-4,5-dihydro-1,3-oxazole
CID 22999535
2-tetradecyl-4,5-dihydro-1,3-oxazole;2-tridecyl-4,5-dihydro-1,3-oxazole
CID 22999547
1-[(2S)-2-[(2R)-1-hexylsulfanylpropan-2-yl]oxypropyl]sulfanylhexane
CID 27255783
1-tetracosylsulfanyltetracosane
CID 14647813
1-nonylsulfanyldodecane
CID 87077738
1-octadecylsulfanyloctacosane
CID 87077538
1-hexylsulfanyl-8-pentylsulfanyloctane
CID 167032436
1-dodecylsulfanylicosane
CID 87077505
1-hexylsulfanylicosane
CID 87077585

Frequently Asked Questions

What is the IUPAC name of 2-(1-dodecylsulfanylpropan-2-yl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of 2-(1-dodecylsulfanylpropan-2-yl)-4,5-dihydro-1,3-oxazole (CID 154087906) is 2-(1-dodecylsulfanylpropan-2-yl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 2-(1-dodecylsulfanylpropan-2-yl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 2-(1-dodecylsulfanylpropan-2-yl)-4,5-dihydro-1,3-oxazole is CCCCCCCCCCCCSCC(C)C1=NCCO1.
What is the InChIKey of 2-(1-dodecylsulfanylpropan-2-yl)-4,5-dihydro-1,3-oxazole?
The InChIKey is UJFPWTWHKKVRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NOS/c1-3-4-5-6-7-8-9-10-11-12-15-21-16-17(2)18-19-13-14-20-18/h17H,3-16H2,1-2H3.
What are the key properties of 2-(1-dodecylsulfanylpropan-2-yl)-4,5-dihydro-1,3-oxazole?
2-(1-dodecylsulfanylpropan-2-yl)-4,5-dihydro-1,3-oxazole has a molecular weight of 313.55 g/mol, XLogP of 5.71, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-dodecylsulfanylpropan-2-yl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 154087906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).