(2R,3R)-2-butyl-3-(4-methylphenyl)sulfinyl-3,6-dihydro-2H-pyran

C16H22O2S — CID 102071487

IUPAC(2R,3R)-2-butyl-3-(4-methylphenyl)sulfinyl-3,6-dihydro-2H-pyran
SMILESCCCC[C@H]1OCC=C[C@H]1S(=O)c1ccc(C)cc1
InChIInChI=1S/C16H22O2S/c1-3-4-6-15-16(7-5-12-18-15)19(17)14-10-8-13(2)9-11-14/h5,7-11,15-16H,3-4,6,12H2,1-2H3/t15-,16-,19?/m1/s1
InChIKeyUPVFIQZUTMASLK-QNRNLVPOSA-N
MW278.42 g/mol
LogP3.62
Rot. Bonds5

About (2R,3R)-2-butyl-3-(4-methylphenyl)sulfinyl-3,6-dihydro-2H-pyran

(2R,3R)-2-butyl-3-(4-methylphenyl)sulfinyl-3,6-dihydro-2H-pyran (PubChem CID 102071487) has the molecular formula C16H22O2S and a molecular weight of 278.42 g/mol. Its IUPAC name is (2R,3R)-2-butyl-3-(4-methylphenyl)sulfinyl-3,6-dihydro-2H-pyran.

Molecular Properties

Compound Name(2R,3R)-2-butyl-3-(4-methylphenyl)sulfinyl-3,6-dihydro-2H-pyran
PubChem CID102071487
Molecular FormulaC16H22O2S
Molecular Weight278.42 g/mol
Exact Mass278.13
IUPAC Name(2R,3R)-2-butyl-3-(4-methylphenyl)sulfinyl-3,6-dihydro-2H-pyran
SMILESCCCC[C@H]1OCC=C[C@H]1S(=O)c1ccc(C)cc1
InChIInChI=1S/C16H22O2S/c1-3-4-6-15-16(7-5-12-18-15)19(17)14-10-8-13(2)9-11-14/h5,7-11,15-16H,3-4,6,12H2,1-2H3/t15-,16-,19?/m1/s1
InChIKeyUPVFIQZUTMASLK-QNRNLVPOSA-N
XLogP3.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Sulfonium, butylmethyl((tetrahydro-2-furanyl)methyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062270
1-methyl-4-[(E)-3-phenylmethoxyprop-1-enyl]sulfonylbenzene
CID 101696273
chloro-[[(2R,4R,5S)-4-fluoro-5-[(4-methylphenyl)sulfinylmethyl]oxolan-2-yl]methyl]mercury
CID 134880965
benzyl 2-[(R)-(4-methylphenyl)sulfinyl]acetate
CID 10469386
1-[(E)-3-methoxy-2-phenylselanylprop-1-enyl]sulfonyl-4-methylbenzene
CID 11047164
1-[(E)-2-[(E)-but-2-enoxy]but-2-enyl]sulfonyl-4-methylbenzene
CID 13146840
[(2-Ethoxy-2-phenylethyl)sulfanyl]benzene
CID 13207462
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

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-butyl-3-(4-methylphenyl)sulfinyl-3,6-dihydro-2H-pyran?
The IUPAC name of (2R,3R)-2-butyl-3-(4-methylphenyl)sulfinyl-3,6-dihydro-2H-pyran (CID 102071487) is (2R,3R)-2-butyl-3-(4-methylphenyl)sulfinyl-3,6-dihydro-2H-pyran.
What is the SMILES notation for (2R,3R)-2-butyl-3-(4-methylphenyl)sulfinyl-3,6-dihydro-2H-pyran?
The canonical SMILES for (2R,3R)-2-butyl-3-(4-methylphenyl)sulfinyl-3,6-dihydro-2H-pyran is CCCC[C@H]1OCC=C[C@H]1S(=O)c1ccc(C)cc1.
What is the InChIKey of (2R,3R)-2-butyl-3-(4-methylphenyl)sulfinyl-3,6-dihydro-2H-pyran?
The InChIKey is UPVFIQZUTMASLK-QNRNLVPOSA-N. The full InChI is InChI=1S/C16H22O2S/c1-3-4-6-15-16(7-5-12-18-15)19(17)14-10-8-13(2)9-11-14/h5,7-11,15-16H,3-4,6,12H2,1-2H3/t15-,16-,19?/m1/s1.
What are the key properties of (2R,3R)-2-butyl-3-(4-methylphenyl)sulfinyl-3,6-dihydro-2H-pyran?
(2R,3R)-2-butyl-3-(4-methylphenyl)sulfinyl-3,6-dihydro-2H-pyran has a molecular weight of 278.42 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-butyl-3-(4-methylphenyl)sulfinyl-3,6-dihydro-2H-pyran is sourced from PubChem (CID 102071487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).