(4S)-2-[(4-methylphenyl)sulfanylmethyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole

C14H19NOS — CID 10824532

IUPAC(4S)-2-[(4-methylphenyl)sulfanylmethyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
SMILESCc1ccc(SCC2=N[C@@H](C(C)C)CO2)cc1
InChIInChI=1S/C14H19NOS/c1-10(2)13-8-16-14(15-13)9-17-12-6-4-11(3)5-7-12/h4-7,10,13H,8-9H2,1-3H3/t13-/m1/s1
InChIKeyXTAYRNFZSXHVDU-CYBMUJFWSA-N
MW249.38 g/mol
LogP3.54
Rot. Bonds4

About (4S)-2-[(4-methylphenyl)sulfanylmethyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole

(4S)-2-[(4-methylphenyl)sulfanylmethyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole (PubChem CID 10824532) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is (4S)-2-[(4-methylphenyl)sulfanylmethyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-2-[(4-methylphenyl)sulfanylmethyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
PubChem CID10824532
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC Name(4S)-2-[(4-methylphenyl)sulfanylmethyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
SMILESCc1ccc(SCC2=N[C@@H](C(C)C)CO2)cc1
InChIInChI=1S/C14H19NOS/c1-10(2)13-8-16-14(15-13)9-17-12-6-4-11(3)5-7-12/h4-7,10,13H,8-9H2,1-3H3/t13-/m1/s1
InChIKeyXTAYRNFZSXHVDU-CYBMUJFWSA-N
XLogP3.54
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(E)-2-(4-methylphenyl)sulfonylethenyl]sulfonylmethyl]-4,5-dihydro-1,3-oxazole
CID 46837862
4,4-dimethyl-2-(p-tolylsulfinylmethyl)-5H-oxazole
CID 342715
2-(4-Methylphenyl)sulfanyl-4,5-dihydro-1,3-oxazole
CID 20781139
4-[1-(4-Methylphenyl)sulfanylpropan-2-yl]morpholine
CID 149952496
4-Benzylsulfanyl-2-methyl-4,5-dihydro-1,3-oxazole
CID 151146740
4-[3-(4-Methylphenyl)sulfanylbutan-2-yl]morpholine
CID 151558877
4-(Benzylsulfanylmethyl)-4,5-dihydro-1,3-oxazole
CID 173725125
4-[1-(4-Methylphenyl)sulfanylbutan-2-yl]morpholine
CID 174972871
(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
(4S)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 10515842
(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-[(4-methylphenyl)sulfanylmethyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-2-[(4-methylphenyl)sulfanylmethyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole (CID 10824532) is (4S)-2-[(4-methylphenyl)sulfanylmethyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-2-[(4-methylphenyl)sulfanylmethyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-2-[(4-methylphenyl)sulfanylmethyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole is Cc1ccc(SCC2=N[C@@H](C(C)C)CO2)cc1.
What is the InChIKey of (4S)-2-[(4-methylphenyl)sulfanylmethyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole?
The InChIKey is XTAYRNFZSXHVDU-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H19NOS/c1-10(2)13-8-16-14(15-13)9-17-12-6-4-11(3)5-7-12/h4-7,10,13H,8-9H2,1-3H3/t13-/m1/s1.
What are the key properties of (4S)-2-[(4-methylphenyl)sulfanylmethyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole?
(4S)-2-[(4-methylphenyl)sulfanylmethyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole has a molecular weight of 249.38 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[(4-methylphenyl)sulfanylmethyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 10824532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).