(2S,3S)-3-methyl-6-phenyl-2,4,4-tris(phenylsulfanyl)hexan-1-ol

C31H32OS3 — CID 10369305

IUPAC(2S,3S)-3-methyl-6-phenyl-2,4,4-tris(phenylsulfanyl)hexan-1-ol
SMILESC[C@@H]([C@@H](CO)Sc1ccccc1)C(CCc1ccccc1)(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C31H32OS3/c1-25(30(24-32)33-27-16-8-3-9-17-27)31(34-28-18-10-4-11-19-28,35-29-20-12-5-13-21-29)23-22-26-14-6-2-7-15-26/h2-21,25,30,32H,22-24H2,1H3/t25-,30+/m0/s1
InChIKeyLPZUVKVJGBVRGZ-SETSBSEESA-N
MW516.80 g/mol
LogP8.69
Rot. Bonds12

About (2S,3S)-3-methyl-6-phenyl-2,4,4-tris(phenylsulfanyl)hexan-1-ol

(2S,3S)-3-methyl-6-phenyl-2,4,4-tris(phenylsulfanyl)hexan-1-ol (PubChem CID 10369305) has the molecular formula C31H32OS3 and a molecular weight of 516.80 g/mol. Its IUPAC name is (2S,3S)-3-methyl-6-phenyl-2,4,4-tris(phenylsulfanyl)hexan-1-ol.

Molecular Properties

Compound Name(2S,3S)-3-methyl-6-phenyl-2,4,4-tris(phenylsulfanyl)hexan-1-ol
PubChem CID10369305
Molecular FormulaC31H32OS3
Molecular Weight516.80 g/mol
Exact Mass516.16
IUPAC Name(2S,3S)-3-methyl-6-phenyl-2,4,4-tris(phenylsulfanyl)hexan-1-ol
SMILESC[C@@H]([C@@H](CO)Sc1ccccc1)C(CCc1ccccc1)(Sc1ccccc1)Sc1ccccc1
InChIInChI=1S/C31H32OS3/c1-25(30(24-32)33-27-16-8-3-9-17-27)31(34-28-18-10-4-11-19-28,35-29-20-12-5-13-21-29)23-22-26-14-6-2-7-15-26/h2-21,25,30,32H,22-24H2,1H3/t25-,30+/m0/s1
InChIKeyLPZUVKVJGBVRGZ-SETSBSEESA-N
XLogP8.69
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.80
LogP ≤ 58.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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CID 283796
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(4E)-1-phenyl-4-(phenylsulfanylmethylidene)tetradecan-3-ol
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(2S)-2-[(R)-phenyl(phenylsulfanyl)methyl]hexan-1-ol
CID 11012041
(2R)-2-[(S)-phenyl(phenylsulfanyl)methyl]hexan-1-ol
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3-[3,3-Bis(phenylsulfanyl)propoxy]propylbenzene
CID 11452225
(1R,2S)-1-cyclohexyl-2-phenylsulfanylheptan-1-ol
CID 13394954
(2S)-5-phenyl-1-phenylsulfanylpentan-2-ol
CID 13439565
(2S,3R)-1-phenyl-2-phenylsulfanylhexan-3-ol
CID 15257351
1-Phenyl-1,1-bis(phenylsulfanyl)nonan-2-ol
CID 15270964
(2-Benzyl-4-methoxy-1-phenylsulfanylbutyl)sulfanylbenzene
CID 86034056

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-6-phenyl-2,4,4-tris(phenylsulfanyl)hexan-1-ol?
The IUPAC name of (2S,3S)-3-methyl-6-phenyl-2,4,4-tris(phenylsulfanyl)hexan-1-ol (CID 10369305) is (2S,3S)-3-methyl-6-phenyl-2,4,4-tris(phenylsulfanyl)hexan-1-ol.
What is the SMILES notation for (2S,3S)-3-methyl-6-phenyl-2,4,4-tris(phenylsulfanyl)hexan-1-ol?
The canonical SMILES for (2S,3S)-3-methyl-6-phenyl-2,4,4-tris(phenylsulfanyl)hexan-1-ol is C[C@@H]([C@@H](CO)Sc1ccccc1)C(CCc1ccccc1)(Sc1ccccc1)Sc1ccccc1.
What is the InChIKey of (2S,3S)-3-methyl-6-phenyl-2,4,4-tris(phenylsulfanyl)hexan-1-ol?
The InChIKey is LPZUVKVJGBVRGZ-SETSBSEESA-N. The full InChI is InChI=1S/C31H32OS3/c1-25(30(24-32)33-27-16-8-3-9-17-27)31(34-28-18-10-4-11-19-28,35-29-20-12-5-13-21-29)23-22-26-14-6-2-7-15-26/h2-21,25,30,32H,22-24H2,1H3/t25-,30+/m0/s1.
What are the key properties of (2S,3S)-3-methyl-6-phenyl-2,4,4-tris(phenylsulfanyl)hexan-1-ol?
(2S,3S)-3-methyl-6-phenyl-2,4,4-tris(phenylsulfanyl)hexan-1-ol has a molecular weight of 516.80 g/mol, XLogP of 8.69, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-6-phenyl-2,4,4-tris(phenylsulfanyl)hexan-1-ol is sourced from PubChem (CID 10369305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).