(E)-1-[(R)-(4-methylphenyl)sulfinyl]hex-3-en-2-ol

C13H18O2S — CID 15153424

IUPAC(E)-1-[(R)-(4-methylphenyl)sulfinyl]hex-3-en-2-ol
SMILESCC/C=C/C(O)C[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C13H18O2S/c1-3-4-5-12(14)10-16(15)13-8-6-11(2)7-9-13/h4-9,12,14H,3,10H2,1-2H3/b5-4+/t12?,16-/m1/s1
InChIKeyVCSRSWMVUDAOEW-ODRLZYAUSA-N
MW238.35 g/mol
LogP2.43
Rot. Bonds5

About (E)-1-[(R)-(4-methylphenyl)sulfinyl]hex-3-en-2-ol

(E)-1-[(R)-(4-methylphenyl)sulfinyl]hex-3-en-2-ol (PubChem CID 15153424) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is (E)-1-[(R)-(4-methylphenyl)sulfinyl]hex-3-en-2-ol.

Molecular Properties

Compound Name(E)-1-[(R)-(4-methylphenyl)sulfinyl]hex-3-en-2-ol
PubChem CID15153424
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name(E)-1-[(R)-(4-methylphenyl)sulfinyl]hex-3-en-2-ol
SMILESCC/C=C/C(O)C[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C13H18O2S/c1-3-4-5-12(14)10-16(15)13-8-6-11(2)7-9-13/h4-9,12,14H,3,10H2,1-2H3/b5-4+/t12?,16-/m1/s1
InChIKeyVCSRSWMVUDAOEW-ODRLZYAUSA-N
XLogP2.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 52.43
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

Methanol, 1-[(4-methylphenyl)sulfonyl]-
CID 75131
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
(E)-1-(p-Tolylsulfonyl)-1-propen-3-ol
CID 1735958
1,2-Propanediol, 3-(p-tolylthio)-
CID 115625
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
2-Methyl-3-(4-methylphenyl)sulfonylpropan-1-ol
CID 14640298
(2S)-1-fluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
CID 10488905
(2S)-1,1-difluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
CID 10489870

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(R)-(4-methylphenyl)sulfinyl]hex-3-en-2-ol?
The IUPAC name of (E)-1-[(R)-(4-methylphenyl)sulfinyl]hex-3-en-2-ol (CID 15153424) is (E)-1-[(R)-(4-methylphenyl)sulfinyl]hex-3-en-2-ol.
What is the SMILES notation for (E)-1-[(R)-(4-methylphenyl)sulfinyl]hex-3-en-2-ol?
The canonical SMILES for (E)-1-[(R)-(4-methylphenyl)sulfinyl]hex-3-en-2-ol is CC/C=C/C(O)C[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of (E)-1-[(R)-(4-methylphenyl)sulfinyl]hex-3-en-2-ol?
The InChIKey is VCSRSWMVUDAOEW-ODRLZYAUSA-N. The full InChI is InChI=1S/C13H18O2S/c1-3-4-5-12(14)10-16(15)13-8-6-11(2)7-9-13/h4-9,12,14H,3,10H2,1-2H3/b5-4+/t12?,16-/m1/s1.
What are the key properties of (E)-1-[(R)-(4-methylphenyl)sulfinyl]hex-3-en-2-ol?
(E)-1-[(R)-(4-methylphenyl)sulfinyl]hex-3-en-2-ol has a molecular weight of 238.35 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(R)-(4-methylphenyl)sulfinyl]hex-3-en-2-ol is sourced from PubChem (CID 15153424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).