(4S)-2-(2-phenylsulfanylcyclopenta-2,4-dien-1-yl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole

C17H19NOS — CID 100954889

IUPAC(4S)-2-(2-phenylsulfanylcyclopenta-2,4-dien-1-yl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole
SMILESCC(C)[C@H]1COC(C2C=CC=C2Sc2ccccc2)=N1
InChIInChI=1S/C17H19NOS/c1-12(2)15-11-19-17(18-15)14-9-6-10-16(14)20-13-7-4-3-5-8-13/h3-10,12,14-15H,11H2,1-2H3/t14?,15-/m1/s1
InChIKeyFUGJNTJKVOOPGD-YSSOQSIOSA-N
MW285.41 g/mol
LogP4.30
Rot. Bonds4

About (4S)-2-(2-phenylsulfanylcyclopenta-2,4-dien-1-yl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole

(4S)-2-(2-phenylsulfanylcyclopenta-2,4-dien-1-yl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole (PubChem CID 100954889) has the molecular formula C17H19NOS and a molecular weight of 285.41 g/mol. Its IUPAC name is (4S)-2-(2-phenylsulfanylcyclopenta-2,4-dien-1-yl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-2-(2-phenylsulfanylcyclopenta-2,4-dien-1-yl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole
PubChem CID100954889
Molecular FormulaC17H19NOS
Molecular Weight285.41 g/mol
Exact Mass285.12
IUPAC Name(4S)-2-(2-phenylsulfanylcyclopenta-2,4-dien-1-yl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole
SMILESCC(C)[C@H]1COC(C2C=CC=C2Sc2ccccc2)=N1
InChIInChI=1S/C17H19NOS/c1-12(2)15-11-19-17(18-15)14-9-6-10-16(14)20-13-7-4-3-5-8-13/h3-10,12,14-15H,11H2,1-2H3/t14?,15-/m1/s1
InChIKeyFUGJNTJKVOOPGD-YSSOQSIOSA-N
XLogP4.30
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-4-methyl-4-(phenylsulfanylmethyl)-5H-1,3-oxazole
CID 163754733
(4S)-4-tert-butyl-2-(phenylsulfanylmethyl)-4,5-dihydro-1,3-oxazole
CID 9992269
(4S)-2-(phenylsulfanylmethyl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 10466612
CID 10526095
CID 10526095
CID 10526096
CID 10526096
(2S,5R)-3,6-dimethoxy-2-(2-phenylsulfanylprop-2-enyl)-5-propan-2-yl-2,5-dihydropyrazine
CID 10735346
(4S)-2-[(4-methylphenyl)sulfanylmethyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 10824532
(4S)-2-[2-[(S)-(4-methylphenyl)sulfinyl]propan-2-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 10902460
CID 11825329
CID 11825329
(4S)-4-tert-butyl-2-(2-phenylsulfanylcyclopenta-2,4-dien-1-yl)-4,5-dihydro-1,3-oxazole
CID 12165896
2-[(4-Methylphenyl)sulfanylmethyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 21626134
trimethyl-[4-phenylsulfanyl-5-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]cyclopenta-1,3-dien-1-yl]silane
CID 100954885

Frequently Asked Questions

What is the IUPAC name of (4S)-2-(2-phenylsulfanylcyclopenta-2,4-dien-1-yl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-2-(2-phenylsulfanylcyclopenta-2,4-dien-1-yl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole (CID 100954889) is (4S)-2-(2-phenylsulfanylcyclopenta-2,4-dien-1-yl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-2-(2-phenylsulfanylcyclopenta-2,4-dien-1-yl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-2-(2-phenylsulfanylcyclopenta-2,4-dien-1-yl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole is CC(C)[C@H]1COC(C2C=CC=C2Sc2ccccc2)=N1.
What is the InChIKey of (4S)-2-(2-phenylsulfanylcyclopenta-2,4-dien-1-yl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole?
The InChIKey is FUGJNTJKVOOPGD-YSSOQSIOSA-N. The full InChI is InChI=1S/C17H19NOS/c1-12(2)15-11-19-17(18-15)14-9-6-10-16(14)20-13-7-4-3-5-8-13/h3-10,12,14-15H,11H2,1-2H3/t14?,15-/m1/s1.
What are the key properties of (4S)-2-(2-phenylsulfanylcyclopenta-2,4-dien-1-yl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole?
(4S)-2-(2-phenylsulfanylcyclopenta-2,4-dien-1-yl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole has a molecular weight of 285.41 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(2-phenylsulfanylcyclopenta-2,4-dien-1-yl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 100954889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).