(6R)-6-(4-methylphenyl)sulfanyl-6-(trifluoromethyl)-2,5-dihydrothiopyran 1-oxide

C13H13F3OS2 — CID 154712954

IUPAC(6R)-6-(4-methylphenyl)sulfanyl-6-(trifluoromethyl)-2,5-dihydrothiopyran 1-oxide
SMILESCc1ccc(S[C@]2(C(F)(F)F)CC=CCS2=O)cc1
InChIInChI=1S/C13H13F3OS2/c1-10-4-6-11(7-5-10)18-12(13(14,15)16)8-2-3-9-19(12)17/h2-7H,8-9H2,1H3/t12-,19?/m1/s1
InChIKeyYOMGMVYRHVFPNS-ISGGMURCSA-N
MW306.37 g/mol
LogP4.05
Rot. Bonds2

About (6R)-6-(4-methylphenyl)sulfanyl-6-(trifluoromethyl)-2,5-dihydrothiopyran 1-oxide

(6R)-6-(4-methylphenyl)sulfanyl-6-(trifluoromethyl)-2,5-dihydrothiopyran 1-oxide (PubChem CID 154712954) has the molecular formula C13H13F3OS2 and a molecular weight of 306.37 g/mol. Its IUPAC name is (6R)-6-(4-methylphenyl)sulfanyl-6-(trifluoromethyl)-2,5-dihydrothiopyran 1-oxide.

Molecular Properties

Compound Name(6R)-6-(4-methylphenyl)sulfanyl-6-(trifluoromethyl)-2,5-dihydrothiopyran 1-oxide
PubChem CID154712954
Molecular FormulaC13H13F3OS2
Molecular Weight306.37 g/mol
Exact Mass306.04
IUPAC Name(6R)-6-(4-methylphenyl)sulfanyl-6-(trifluoromethyl)-2,5-dihydrothiopyran 1-oxide
SMILESCc1ccc(S[C@]2(C(F)(F)F)CC=CCS2=O)cc1
InChIInChI=1S/C13H13F3OS2/c1-10-4-6-11(7-5-10)18-12(13(14,15)16)8-2-3-9-19(12)17/h2-7H,8-9H2,1H3/t12-,19?/m1/s1
InChIKeyYOMGMVYRHVFPNS-ISGGMURCSA-N
XLogP4.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 54.05
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

p-Tolyl sulfoxide
CID 15680
Sulfone, allyl p-tolyl
CID 96276
1-(Ethylsulfonyl)-4-methylbenzene
CID 97651
P-Tolyl vinyl sulfone
CID 79665
p-Tolyl methyl sulfone
CID 18521
Methyl 4-methylphenylsulfoxide
CID 136743
Benzyl phenyl sulfoxide
CID 239581
Mecaptid
CID 168679
1-Fluoro-4-((4-methylphenyl)sulphonyl)benzene
CID 74237
(4-Methylphenyl){3-[(4-methylphenyl)sulfonyl]propyl}dioxo-lambda~6~-sulfane
CID 1483198
1-methyl-4-[(E)-2-phenylethenyl]sulfonylbenzene
CID 757561
1-Methyl-4-({3-[(4-methylphenyl)sulfonyl]-1-propenyl}sulfonyl)benzene
CID 997348

Frequently Asked Questions

What is the IUPAC name of (6R)-6-(4-methylphenyl)sulfanyl-6-(trifluoromethyl)-2,5-dihydrothiopyran 1-oxide?
The IUPAC name of (6R)-6-(4-methylphenyl)sulfanyl-6-(trifluoromethyl)-2,5-dihydrothiopyran 1-oxide (CID 154712954) is (6R)-6-(4-methylphenyl)sulfanyl-6-(trifluoromethyl)-2,5-dihydrothiopyran 1-oxide.
What is the SMILES notation for (6R)-6-(4-methylphenyl)sulfanyl-6-(trifluoromethyl)-2,5-dihydrothiopyran 1-oxide?
The canonical SMILES for (6R)-6-(4-methylphenyl)sulfanyl-6-(trifluoromethyl)-2,5-dihydrothiopyran 1-oxide is Cc1ccc(S[C@]2(C(F)(F)F)CC=CCS2=O)cc1.
What is the InChIKey of (6R)-6-(4-methylphenyl)sulfanyl-6-(trifluoromethyl)-2,5-dihydrothiopyran 1-oxide?
The InChIKey is YOMGMVYRHVFPNS-ISGGMURCSA-N. The full InChI is InChI=1S/C13H13F3OS2/c1-10-4-6-11(7-5-10)18-12(13(14,15)16)8-2-3-9-19(12)17/h2-7H,8-9H2,1H3/t12-,19?/m1/s1.
What are the key properties of (6R)-6-(4-methylphenyl)sulfanyl-6-(trifluoromethyl)-2,5-dihydrothiopyran 1-oxide?
(6R)-6-(4-methylphenyl)sulfanyl-6-(trifluoromethyl)-2,5-dihydrothiopyran 1-oxide has a molecular weight of 306.37 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-(4-methylphenyl)sulfanyl-6-(trifluoromethyl)-2,5-dihydrothiopyran 1-oxide is sourced from PubChem (CID 154712954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).