(5S)-2-benzylsulfanyl-5-ethenyl-4,5-dihydro-1,3-oxazole

C12H13NOS — CID 101125906

IUPAC(5S)-2-benzylsulfanyl-5-ethenyl-4,5-dihydro-1,3-oxazole
SMILESC=C[C@H]1CN=C(SCc2ccccc2)O1
InChIInChI=1S/C12H13NOS/c1-2-11-8-13-12(14-11)15-9-10-6-4-3-5-7-10/h2-7,11H,1,8-9H2/t11-/m0/s1
InChIKeyMQRNIGOQVMISHN-NSHDSACASA-N
MW219.31 g/mol
LogP2.86
Rot. Bonds3

About (5S)-2-benzylsulfanyl-5-ethenyl-4,5-dihydro-1,3-oxazole

(5S)-2-benzylsulfanyl-5-ethenyl-4,5-dihydro-1,3-oxazole (PubChem CID 101125906) has the molecular formula C12H13NOS and a molecular weight of 219.31 g/mol. Its IUPAC name is (5S)-2-benzylsulfanyl-5-ethenyl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(5S)-2-benzylsulfanyl-5-ethenyl-4,5-dihydro-1,3-oxazole
PubChem CID101125906
Molecular FormulaC12H13NOS
Molecular Weight219.31 g/mol
Exact Mass219.07
IUPAC Name(5S)-2-benzylsulfanyl-5-ethenyl-4,5-dihydro-1,3-oxazole
SMILESC=C[C@H]1CN=C(SCc2ccccc2)O1
InChIInChI=1S/C12H13NOS/c1-2-11-8-13-12(14-11)15-9-10-6-4-3-5-7-10/h2-7,11H,1,8-9H2/t11-/m0/s1
InChIKeyMQRNIGOQVMISHN-NSHDSACASA-N
XLogP2.86
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S,5S)-2-Styryl-5-vinyl-4,5-dihydro-oxazole-4-thiol
CID 44394637
Thioacetic acid S-[(4S,5S)-2-((E)-styryl)-5-vinyl-4,5-dihydro-oxazol-4-yl] ester
CID 44394645
2-Benzylsulfanyl-4,5-dihydro-1,3-oxazole
CID 14269241
2-Benzylsulfanyl-5-methoxy-4,5-dihydro-1,3-thiazole
CID 15156774
2-benzylsulfanyl-4,4-dimethyl-5H-1,3-oxazole
CID 12276225
N-benzyl-5-methyl-1,3-oxathiolan-2-imine
CID 13634205
(4R)-4-methyl-2-[(E)-3-phenylprop-2-enyl]sulfanyl-4,5-dihydro-1,3-oxazole
CID 134854674
2-benzylsulfanyl-5,6-dihydro-4H-1,3-oxazine
CID 134972324
5-(2-Phenylethenyl)-4,5-dihydro-1,3-oxazole
CID 85437095
4-(1-Methoxyethyl)-2-phenyl-4,5-dihydro-1,3-thiazole
CID 91563809
4-Benzylsulfanyl-2-methyl-4,5-dihydro-1,3-oxazole
CID 151146740
4-Methoxy-2-phenyl-4,5-dihydro-1,3-thiazole
CID 163932236

Frequently Asked Questions

What is the IUPAC name of (5S)-2-benzylsulfanyl-5-ethenyl-4,5-dihydro-1,3-oxazole?
The IUPAC name of (5S)-2-benzylsulfanyl-5-ethenyl-4,5-dihydro-1,3-oxazole (CID 101125906) is (5S)-2-benzylsulfanyl-5-ethenyl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (5S)-2-benzylsulfanyl-5-ethenyl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (5S)-2-benzylsulfanyl-5-ethenyl-4,5-dihydro-1,3-oxazole is C=C[C@H]1CN=C(SCc2ccccc2)O1.
What is the InChIKey of (5S)-2-benzylsulfanyl-5-ethenyl-4,5-dihydro-1,3-oxazole?
The InChIKey is MQRNIGOQVMISHN-NSHDSACASA-N. The full InChI is InChI=1S/C12H13NOS/c1-2-11-8-13-12(14-11)15-9-10-6-4-3-5-7-10/h2-7,11H,1,8-9H2/t11-/m0/s1.
What are the key properties of (5S)-2-benzylsulfanyl-5-ethenyl-4,5-dihydro-1,3-oxazole?
(5S)-2-benzylsulfanyl-5-ethenyl-4,5-dihydro-1,3-oxazole has a molecular weight of 219.31 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-benzylsulfanyl-5-ethenyl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 101125906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).