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

C16H22O2S — CID 134927934

IUPAC(3R)-4-butyl-3-[(R)-(4-methylphenyl)sulfinyl]-3,6-dihydro-2H-pyran
SMILESCCCCC1=CCOC[C@@H]1[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C16H22O2S/c1-3-4-5-14-10-11-18-12-16(14)19(17)15-8-6-13(2)7-9-15/h6-10,16H,3-5,11-12H2,1-2H3/t16-,19-/m0/s1
InChIKeyTYMSTXHXPBZLLI-LPHOPBHVSA-N
MW278.42 g/mol
LogP3.62
Rot. Bonds5

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

(3R)-4-butyl-3-[(R)-(4-methylphenyl)sulfinyl]-3,6-dihydro-2H-pyran (PubChem CID 134927934) has the molecular formula C16H22O2S and a molecular weight of 278.42 g/mol. Its IUPAC name is (3R)-4-butyl-3-[(R)-(4-methylphenyl)sulfinyl]-3,6-dihydro-2H-pyran.

Molecular Properties

Compound Name(3R)-4-butyl-3-[(R)-(4-methylphenyl)sulfinyl]-3,6-dihydro-2H-pyran
PubChem CID134927934
Molecular FormulaC16H22O2S
Molecular Weight278.42 g/mol
Exact Mass278.13
IUPAC Name(3R)-4-butyl-3-[(R)-(4-methylphenyl)sulfinyl]-3,6-dihydro-2H-pyran
SMILESCCCCC1=CCOC[C@@H]1[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C16H22O2S/c1-3-4-5-14-10-11-18-12-16(14)19(17)15-8-6-13(2)7-9-15/h6-10,16H,3-5,11-12H2,1-2H3/t16-,19-/m0/s1
InChIKeyTYMSTXHXPBZLLI-LPHOPBHVSA-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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Frequently Asked Questions

What is the IUPAC name of (3R)-4-butyl-3-[(R)-(4-methylphenyl)sulfinyl]-3,6-dihydro-2H-pyran?
The IUPAC name of (3R)-4-butyl-3-[(R)-(4-methylphenyl)sulfinyl]-3,6-dihydro-2H-pyran (CID 134927934) is (3R)-4-butyl-3-[(R)-(4-methylphenyl)sulfinyl]-3,6-dihydro-2H-pyran.
What is the SMILES notation for (3R)-4-butyl-3-[(R)-(4-methylphenyl)sulfinyl]-3,6-dihydro-2H-pyran?
The canonical SMILES for (3R)-4-butyl-3-[(R)-(4-methylphenyl)sulfinyl]-3,6-dihydro-2H-pyran is CCCCC1=CCOC[C@@H]1[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of (3R)-4-butyl-3-[(R)-(4-methylphenyl)sulfinyl]-3,6-dihydro-2H-pyran?
The InChIKey is TYMSTXHXPBZLLI-LPHOPBHVSA-N. The full InChI is InChI=1S/C16H22O2S/c1-3-4-5-14-10-11-18-12-16(14)19(17)15-8-6-13(2)7-9-15/h6-10,16H,3-5,11-12H2,1-2H3/t16-,19-/m0/s1.
What are the key properties of (3R)-4-butyl-3-[(R)-(4-methylphenyl)sulfinyl]-3,6-dihydro-2H-pyran?
(3R)-4-butyl-3-[(R)-(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 (3R)-4-butyl-3-[(R)-(4-methylphenyl)sulfinyl]-3,6-dihydro-2H-pyran is sourced from PubChem (CID 134927934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).