(2S)-1,1-bis[(S)-(4-methylphenyl)sulfinyl]hexan-2-ol

C20H26O3S2 — CID 11188121

IUPAC(2S)-1,1-bis[(S)-(4-methylphenyl)sulfinyl]hexan-2-ol
SMILESCCCC[C@H](O)C([S@@](=O)c1ccc(C)cc1)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C20H26O3S2/c1-4-5-6-19(21)20(24(22)17-11-7-15(2)8-12-17)25(23)18-13-9-16(3)10-14-18/h7-14,19-21H,4-6H2,1-3H3/t19-,24-,25-/m0/s1
InChIKeyDAHYLQVZJPULAU-LQGLAIQGSA-N
MW378.56 g/mol
LogP4.10
Rot. Bonds8

About (2S)-1,1-bis[(S)-(4-methylphenyl)sulfinyl]hexan-2-ol

(2S)-1,1-bis[(S)-(4-methylphenyl)sulfinyl]hexan-2-ol (PubChem CID 11188121) has the molecular formula C20H26O3S2 and a molecular weight of 378.56 g/mol. Its IUPAC name is (2S)-1,1-bis[(S)-(4-methylphenyl)sulfinyl]hexan-2-ol.

Molecular Properties

Compound Name(2S)-1,1-bis[(S)-(4-methylphenyl)sulfinyl]hexan-2-ol
PubChem CID11188121
Molecular FormulaC20H26O3S2
Molecular Weight378.56 g/mol
Exact Mass378.13
IUPAC Name(2S)-1,1-bis[(S)-(4-methylphenyl)sulfinyl]hexan-2-ol
SMILESCCCC[C@H](O)C([S@@](=O)c1ccc(C)cc1)[S@@](=O)c1ccc(C)cc1
InChIInChI=1S/C20H26O3S2/c1-4-5-6-19(21)20(24(22)17-11-7-15(2)8-12-17)25(23)18-13-9-16(3)10-14-18/h7-14,19-21H,4-6H2,1-3H3/t19-,24-,25-/m0/s1
InChIKeyDAHYLQVZJPULAU-LQGLAIQGSA-N
XLogP4.10
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.56
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethanol, 2-[(4-methylphenyl)sulfonyl]-
CID 89682
3-(4-Methylbenzene-1-sulfonyl)propane-1,2-diol
CID 115623
(4-Methylphenyl){3-[(4-methylphenyl)sulfinyl]propyl}oxo-lambda~4~-sulfane
CID 1483197
2-Methyl-1,3-di[(4-methylphenyl)sulfonyl]propan-2-ol
CID 2740216
4-[(4-Methylphenyl)sulfonyl]tetrahydro-3-thiopheneol 1,1-dioxide
CID 2829781
5-(4-Methylsulfonylphenyl)-6,6-diphenylhex-5-en-1-ol
CID 155552943
1,2-Propanediol, 3-(p-tolylthio)-
CID 115625
4,4'-Bis(2-hydroxyethylthio)biphenyl
CID 2192654
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
(2S)-1-fluoro-3-[(R)-(4-methylphenyl)sulfinyl]propan-2-ol
CID 10488905

Frequently Asked Questions

What is the IUPAC name of (2S)-1,1-bis[(S)-(4-methylphenyl)sulfinyl]hexan-2-ol?
The IUPAC name of (2S)-1,1-bis[(S)-(4-methylphenyl)sulfinyl]hexan-2-ol (CID 11188121) is (2S)-1,1-bis[(S)-(4-methylphenyl)sulfinyl]hexan-2-ol.
What is the SMILES notation for (2S)-1,1-bis[(S)-(4-methylphenyl)sulfinyl]hexan-2-ol?
The canonical SMILES for (2S)-1,1-bis[(S)-(4-methylphenyl)sulfinyl]hexan-2-ol is CCCC[C@H](O)C([S@@](=O)c1ccc(C)cc1)[S@@](=O)c1ccc(C)cc1.
What is the InChIKey of (2S)-1,1-bis[(S)-(4-methylphenyl)sulfinyl]hexan-2-ol?
The InChIKey is DAHYLQVZJPULAU-LQGLAIQGSA-N. The full InChI is InChI=1S/C20H26O3S2/c1-4-5-6-19(21)20(24(22)17-11-7-15(2)8-12-17)25(23)18-13-9-16(3)10-14-18/h7-14,19-21H,4-6H2,1-3H3/t19-,24-,25-/m0/s1.
What are the key properties of (2S)-1,1-bis[(S)-(4-methylphenyl)sulfinyl]hexan-2-ol?
(2S)-1,1-bis[(S)-(4-methylphenyl)sulfinyl]hexan-2-ol has a molecular weight of 378.56 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,1-bis[(S)-(4-methylphenyl)sulfinyl]hexan-2-ol is sourced from PubChem (CID 11188121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).