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

C13H17NOS — CID 10466612

IUPAC(4S)-2-(phenylsulfanylmethyl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole
SMILESCC(C)[C@H]1COC(CSc2ccccc2)=N1
InChIInChI=1S/C13H17NOS/c1-10(2)12-8-15-13(14-12)9-16-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/t12-/m1/s1
InChIKeyKVPJXIFPUMZQNG-GFCCVEGCSA-N
MW235.35 g/mol
LogP3.23
Rot. Bonds4

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

(4S)-2-(phenylsulfanylmethyl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole (PubChem CID 10466612) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is (4S)-2-(phenylsulfanylmethyl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-2-(phenylsulfanylmethyl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole
PubChem CID10466612
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name(4S)-2-(phenylsulfanylmethyl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole
SMILESCC(C)[C@H]1COC(CSc2ccccc2)=N1
InChIInChI=1S/C13H17NOS/c1-10(2)12-8-15-13(14-12)9-16-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/t12-/m1/s1
InChIKeyKVPJXIFPUMZQNG-GFCCVEGCSA-N
XLogP3.23
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(r,s)-2,5-Dimethyl-5-phenylsulfanylmethyl-4,5-dihydro-oxazole
CID 13835951
(r,s)-2-Methyl-5-phenylsulfanylmethyl-4,5-dihydro-oxazole
CID 14220961
N-butyl-N-{5-[(phenylsulfanyl)methyl]dihydro-furan-2(3h)-ylidene}amine
CID 129754915
[(4S)-2-methyl-4,5-dihydro-1,3-oxazol-4-yl]methanol;methylsulfanylbenzene
CID 141941395
2-ethyl-4-methyl-4-(phenylsulfanylmethyl)-5H-1,3-oxazole
CID 163754733
4-(Phenylsulfanylmethyl)-4,5-dihydro-1,3-oxazole
CID 173725036
(4S)-4-tert-butyl-2-(phenylsulfanylmethyl)-4,5-dihydro-1,3-oxazole
CID 9992269
(4S)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 10515842
(2S,5R)-3,6-dimethoxy-2-(2-phenylsulfanylprop-2-enyl)-5-propan-2-yl-2,5-dihydropyrazine
CID 10735346
N-[(2S)-3-methyl-1-phenylsulfanylbutan-2-yl]ethanimine
CID 10775367
(4S)-2-[(4-methylphenyl)sulfanylmethyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 10824532
(4S)-2-[[(S)-(4-methylphenyl)sulfinyl]methyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 10825597

Frequently Asked Questions

What is the IUPAC name of (4S)-2-(phenylsulfanylmethyl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-2-(phenylsulfanylmethyl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole (CID 10466612) is (4S)-2-(phenylsulfanylmethyl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-2-(phenylsulfanylmethyl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-2-(phenylsulfanylmethyl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole is CC(C)[C@H]1COC(CSc2ccccc2)=N1.
What is the InChIKey of (4S)-2-(phenylsulfanylmethyl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole?
The InChIKey is KVPJXIFPUMZQNG-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H17NOS/c1-10(2)12-8-15-13(14-12)9-16-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3/t12-/m1/s1.
What are the key properties of (4S)-2-(phenylsulfanylmethyl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole?
(4S)-2-(phenylsulfanylmethyl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole has a molecular weight of 235.35 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(phenylsulfanylmethyl)-4-propan-2-yl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 10466612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).