(2S,5R)-5-methyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-[(E)-prop-1-enyl]oxane

C17H24O2S — CID 10880878

IUPAC(2S,5R)-5-methyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-[(E)-prop-1-enyl]oxane
SMILESC/C=C/[C@]1(C[S@@](=O)c2ccc(C)cc2)CC[C@@H](C)CO1
InChIInChI=1S/C17H24O2S/c1-4-10-17(11-9-15(3)12-19-17)13-20(18)16-7-5-14(2)6-8-16/h4-8,10,15H,9,11-13H2,1-3H3/b10-4+/t15-,17-,20-/m1/s1
InChIKeyOYCWKXSNBYWZCP-ZYDSCSFMSA-N
MW292.44 g/mol
LogP3.86
Rot. Bonds4

About (2S,5R)-5-methyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-[(E)-prop-1-enyl]oxane

(2S,5R)-5-methyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-[(E)-prop-1-enyl]oxane (PubChem CID 10880878) has the molecular formula C17H24O2S and a molecular weight of 292.44 g/mol. Its IUPAC name is (2S,5R)-5-methyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-[(E)-prop-1-enyl]oxane.

Molecular Properties

Compound Name(2S,5R)-5-methyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-[(E)-prop-1-enyl]oxane
PubChem CID10880878
Molecular FormulaC17H24O2S
Molecular Weight292.44 g/mol
Exact Mass292.15
IUPAC Name(2S,5R)-5-methyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-[(E)-prop-1-enyl]oxane
SMILESC/C=C/[C@]1(C[S@@](=O)c2ccc(C)cc2)CC[C@@H](C)CO1
InChIInChI=1S/C17H24O2S/c1-4-10-17(11-9-15(3)12-19-17)13-20(18)16-7-5-14(2)6-8-16/h4-8,10,15H,9,11-13H2,1-3H3/b10-4+/t15-,17-,20-/m1/s1
InChIKeyOYCWKXSNBYWZCP-ZYDSCSFMSA-N
XLogP3.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.44
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,5R)-5-methyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-[(E)-prop-1-enyl]oxane with MolForge

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Related Compounds

1-[(E)-2-[(E)-but-2-enoxy]but-2-enyl]sulfonyl-4-methylbenzene
CID 13146840
1-Methyl-4-[3-methyl-2-(3-methylbut-2-enoxy)but-2-enyl]sulfonylbenzene
CID 13249890
1-[2-(2-Cyclohexylideneethoxy)-3-methylbut-2-enyl]sulfonyl-4-methylbenzene
CID 13249891
1-[2-Cyclohexylidene-2-(3-methylbut-2-enoxy)ethyl]sulfonyl-4-methylbenzene
CID 13249892
1-[2-Cyclohexylidene-2-(2-cyclohexylideneethoxy)ethyl]sulfonyl-4-methylbenzene
CID 13249893
1-methyl-4-[(E)-2-prop-2-enoxybut-2-enyl]sulfonylbenzene
CID 13842659
1-[2-(3-Ethylpent-2-enoxy)-3-methylbut-2-enyl]sulfonyl-4-methylbenzene
CID 13842669
1-Methyl-4-[3-methyl-2-(4-methyl-3-propan-2-ylpent-2-enoxy)but-2-enyl]sulfonylbenzene
CID 13842670
1-[2-(Cyclohexen-1-ylmethoxy)-3-methylbut-2-enyl]sulfonyl-4-methylbenzene
CID 13842671
1-[3-Ethyl-2-(3-methylbut-2-enoxy)pent-2-enyl]sulfonyl-4-methylbenzene
CID 13842676
1-[3-Ethyl-2-(3-ethylpent-2-enoxy)pent-2-enyl]sulfonyl-4-methylbenzene
CID 13842677
1-(2-Cyclohexylidene-2-prop-2-enoxyethyl)sulfonyl-4-methylbenzene
CID 13842679

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-methyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-[(E)-prop-1-enyl]oxane?
The IUPAC name of (2S,5R)-5-methyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-[(E)-prop-1-enyl]oxane (CID 10880878) is (2S,5R)-5-methyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-[(E)-prop-1-enyl]oxane.
What is the SMILES notation for (2S,5R)-5-methyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-[(E)-prop-1-enyl]oxane?
The canonical SMILES for (2S,5R)-5-methyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-[(E)-prop-1-enyl]oxane is C/C=C/[C@]1(C[S@@](=O)c2ccc(C)cc2)CC[C@@H](C)CO1.
What is the InChIKey of (2S,5R)-5-methyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-[(E)-prop-1-enyl]oxane?
The InChIKey is OYCWKXSNBYWZCP-ZYDSCSFMSA-N. The full InChI is InChI=1S/C17H24O2S/c1-4-10-17(11-9-15(3)12-19-17)13-20(18)16-7-5-14(2)6-8-16/h4-8,10,15H,9,11-13H2,1-3H3/b10-4+/t15-,17-,20-/m1/s1.
What are the key properties of (2S,5R)-5-methyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-[(E)-prop-1-enyl]oxane?
(2S,5R)-5-methyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-[(E)-prop-1-enyl]oxane has a molecular weight of 292.44 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-methyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]-2-[(E)-prop-1-enyl]oxane is sourced from PubChem (CID 10880878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).