(2R,3R)-1,1-difluoro-6-methyl-3-(4-methylphenyl)sulfinylhept-5-en-2-ol

C15H20F2O2S — CID 23243902

IUPAC(2R,3R)-1,1-difluoro-6-methyl-3-(4-methylphenyl)sulfinylhept-5-en-2-ol
SMILESCC(C)=CC[C@H]([C@H](O)C(F)F)S(=O)c1ccc(C)cc1
InChIInChI=1S/C15H20F2O2S/c1-10(2)4-9-13(14(18)15(16)17)20(19)12-7-5-11(3)6-8-12/h4-8,13-15,18H,9H2,1-3H3/t13-,14+,20?/m1/s1
InChIKeyCJNGSJVCLSPECB-NTCUHZHNSA-N
MW302.39 g/mol
LogP3.45
Rot. Bonds6

About (2R,3R)-1,1-difluoro-6-methyl-3-(4-methylphenyl)sulfinylhept-5-en-2-ol

(2R,3R)-1,1-difluoro-6-methyl-3-(4-methylphenyl)sulfinylhept-5-en-2-ol (PubChem CID 23243902) has the molecular formula C15H20F2O2S and a molecular weight of 302.39 g/mol. Its IUPAC name is (2R,3R)-1,1-difluoro-6-methyl-3-(4-methylphenyl)sulfinylhept-5-en-2-ol.

Molecular Properties

Compound Name(2R,3R)-1,1-difluoro-6-methyl-3-(4-methylphenyl)sulfinylhept-5-en-2-ol
PubChem CID23243902
Molecular FormulaC15H20F2O2S
Molecular Weight302.39 g/mol
Exact Mass302.12
IUPAC Name(2R,3R)-1,1-difluoro-6-methyl-3-(4-methylphenyl)sulfinylhept-5-en-2-ol
SMILESCC(C)=CC[C@H]([C@H](O)C(F)F)S(=O)c1ccc(C)cc1
InChIInChI=1S/C15H20F2O2S/c1-10(2)4-9-13(14(18)15(16)17)20(19)12-7-5-11(3)6-8-12/h4-8,13-15,18H,9H2,1-3H3/t13-,14+,20?/m1/s1
InChIKeyCJNGSJVCLSPECB-NTCUHZHNSA-N
XLogP3.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.39
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ethanol, 2-[(4-methylphenyl)sulfonyl]-
CID 89682
Ethanol, 2-[(4-methylphenyl)thio]-
CID 83313
3-(4-Methylbenzene-1-sulfonyl)propane-1,2-diol
CID 115623
4-[(4-Methylphenyl)sulfonyl]tetrahydro-3-thiopheneol 1,1-dioxide
CID 2829781
1,2-Propanediol, 3-(p-tolylthio)-
CID 115625
(2S,4R)-2-(4-methylphenyl)sulfanyl-2-(trifluoromethyl)-3,4-dihydrothiopyran-4-ol
CID 154712784
3,3,3-Trifluoro-1-(p-tolylsulfonyl)-2-propanone
CID 72196320
1,1,1-Trifluoro-4-(4-methylphenyl)sulfonylpent-4-en-2-ol
CID 155931068
2-Methyl-3-[(4-methylphenyl)sulfonyl]-4-penten-2-ol
CID 13283434
trans-2-(p-Tolylthio)cyclohexanol
CID 11535899
trans-(1S,2S)-2-(4-methylphenyl)sulfanylcyclohexan-1-ol
CID 12922227
2-Methyl-3-(4-methylphenyl)sulfonylpropan-1-ol
CID 14640298

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1,1-difluoro-6-methyl-3-(4-methylphenyl)sulfinylhept-5-en-2-ol?
The IUPAC name of (2R,3R)-1,1-difluoro-6-methyl-3-(4-methylphenyl)sulfinylhept-5-en-2-ol (CID 23243902) is (2R,3R)-1,1-difluoro-6-methyl-3-(4-methylphenyl)sulfinylhept-5-en-2-ol.
What is the SMILES notation for (2R,3R)-1,1-difluoro-6-methyl-3-(4-methylphenyl)sulfinylhept-5-en-2-ol?
The canonical SMILES for (2R,3R)-1,1-difluoro-6-methyl-3-(4-methylphenyl)sulfinylhept-5-en-2-ol is CC(C)=CC[C@H]([C@H](O)C(F)F)S(=O)c1ccc(C)cc1.
What is the InChIKey of (2R,3R)-1,1-difluoro-6-methyl-3-(4-methylphenyl)sulfinylhept-5-en-2-ol?
The InChIKey is CJNGSJVCLSPECB-NTCUHZHNSA-N. The full InChI is InChI=1S/C15H20F2O2S/c1-10(2)4-9-13(14(18)15(16)17)20(19)12-7-5-11(3)6-8-12/h4-8,13-15,18H,9H2,1-3H3/t13-,14+,20?/m1/s1.
What are the key properties of (2R,3R)-1,1-difluoro-6-methyl-3-(4-methylphenyl)sulfinylhept-5-en-2-ol?
(2R,3R)-1,1-difluoro-6-methyl-3-(4-methylphenyl)sulfinylhept-5-en-2-ol has a molecular weight of 302.39 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1,1-difluoro-6-methyl-3-(4-methylphenyl)sulfinylhept-5-en-2-ol is sourced from PubChem (CID 23243902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).