(3S)-3-(4-methylphenyl)-5-propan-2-yl-1-oxa-3λ6-thia-4-azacyclohex-3-ene 3-oxide

C13H19NO2S — CID 134845999

IUPAC(3S)-3-(4-methylphenyl)-5-propan-2-yl-1-oxa-3λ6-thia-4-azacyclohex-3-ene 3-oxide
SMILESCc1ccc([S@@]2(=O)=NC(C(C)C)COC2)cc1
InChIInChI=1S/C13H19NO2S/c1-10(2)13-8-16-9-17(15,14-13)12-6-4-11(3)5-7-12/h4-7,10,13H,8-9H2,1-3H3/t13?,17-/m1/s1
InChIKeyWUERLPAJLAUKRX-LRHAYUFXSA-N
MW253.37 g/mol
LogP2.83
Rot. Bonds2

About (3S)-3-(4-methylphenyl)-5-propan-2-yl-1-oxa-3λ6-thia-4-azacyclohex-3-ene 3-oxide

(3S)-3-(4-methylphenyl)-5-propan-2-yl-1-oxa-3λ6-thia-4-azacyclohex-3-ene 3-oxide (PubChem CID 134845999) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is (3S)-3-(4-methylphenyl)-5-propan-2-yl-1-oxa-3λ6-thia-4-azacyclohex-3-ene 3-oxide.

Molecular Properties

Compound Name(3S)-3-(4-methylphenyl)-5-propan-2-yl-1-oxa-3λ6-thia-4-azacyclohex-3-ene 3-oxide
PubChem CID134845999
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name(3S)-3-(4-methylphenyl)-5-propan-2-yl-1-oxa-3λ6-thia-4-azacyclohex-3-ene 3-oxide
SMILESCc1ccc([S@@]2(=O)=NC(C(C)C)COC2)cc1
InChIInChI=1S/C13H19NO2S/c1-10(2)13-8-16-9-17(15,14-13)12-6-4-11(3)5-7-12/h4-7,10,13H,8-9H2,1-3H3/t13?,17-/m1/s1
InChIKeyWUERLPAJLAUKRX-LRHAYUFXSA-N
XLogP2.83
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S)-3-(4-methylphenyl)-5-propan-2-yl-1-oxa-3λ6-thia-4-azacyclohex-3-ene 3-oxide with MolForge

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Related Compounds

(4S)-2-(4-Methylphenyl)-4-(propan-2-yl)-4,5-dihydro-1,2lambda~6~,3-oxathiazol-2-one
CID 25039156
3-Methyl-2-[[methyl-oxo-[4-(trifluoromethyl)phenyl]-lambda6-sulfanylidene]amino]butan-1-ol
CID 22298438
(2R)-3-methyl-2-[[methyl-oxo-[4-(trifluoromethyl)phenyl]-lambda6-sulfanylidene]amino]butan-1-ol
CID 25039491
4-[2-(4-Methylphenyl)sulfinylethyl]morpholine
CID 214238
(2R,4R)-(+)-4,5-Dihydro-4-isopropyl-2-(p-tolyl)-1,2lambda4,3-oxathiazole 2-oxide
CID 73096884
3-(4-Methylphenyl)-5-propan-2-yl-1-oxa-3lambda6-thia-4-azacyclohex-3-ene 3-oxide
CID 134845601
2-[[Chloromethyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]amino]-3-methylbutan-1-ol
CID 134846178
(5S)-3-(4-methylphenyl)-5-propan-2-yl-1-oxa-3lambda6-thia-4-azacyclohex-3-ene 3-oxide
CID 134846297
3-Methyl-2-[[methyl-(4-methylphenyl)-oxo-lambda6-sulfanylidene]amino]butan-1-ol
CID 134860850
(2R)-3-methyl-2-[[methyl-oxo-[4-(trifluoromethyl)phenyl]-lambda6-sulfanylidene]amino]butan-1-ol
CID 641998
tert-butyl-dimethyl-[(2R)-3-methyl-2-[[methyl-oxo-[4-(trifluoromethyl)phenyl]-lambda6-sulfanylidene]amino]butoxy]silane
CID 10502420
tert-butyl-dimethyl-[(2R)-3-methyl-2-[[methyl-oxo-[4-(trifluoromethyl)phenyl]-lambda6-sulfanylidene]amino]butoxy]silane
CID 25037317

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-methylphenyl)-5-propan-2-yl-1-oxa-3λ6-thia-4-azacyclohex-3-ene 3-oxide?
The IUPAC name of (3S)-3-(4-methylphenyl)-5-propan-2-yl-1-oxa-3λ6-thia-4-azacyclohex-3-ene 3-oxide (CID 134845999) is (3S)-3-(4-methylphenyl)-5-propan-2-yl-1-oxa-3λ6-thia-4-azacyclohex-3-ene 3-oxide.
What is the SMILES notation for (3S)-3-(4-methylphenyl)-5-propan-2-yl-1-oxa-3λ6-thia-4-azacyclohex-3-ene 3-oxide?
The canonical SMILES for (3S)-3-(4-methylphenyl)-5-propan-2-yl-1-oxa-3λ6-thia-4-azacyclohex-3-ene 3-oxide is Cc1ccc([S@@]2(=O)=NC(C(C)C)COC2)cc1.
What is the InChIKey of (3S)-3-(4-methylphenyl)-5-propan-2-yl-1-oxa-3λ6-thia-4-azacyclohex-3-ene 3-oxide?
The InChIKey is WUERLPAJLAUKRX-LRHAYUFXSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-10(2)13-8-16-9-17(15,14-13)12-6-4-11(3)5-7-12/h4-7,10,13H,8-9H2,1-3H3/t13?,17-/m1/s1.
What are the key properties of (3S)-3-(4-methylphenyl)-5-propan-2-yl-1-oxa-3λ6-thia-4-azacyclohex-3-ene 3-oxide?
(3S)-3-(4-methylphenyl)-5-propan-2-yl-1-oxa-3λ6-thia-4-azacyclohex-3-ene 3-oxide has a molecular weight of 253.37 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-methylphenyl)-5-propan-2-yl-1-oxa-3λ6-thia-4-azacyclohex-3-ene 3-oxide is sourced from PubChem (CID 134845999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).