(2S)-7-[tert-butyl(diphenyl)silyl]oxy-1-(4-methylphenyl)sulfanylheptan-2-ol

C30H40O2SSi — CID 10005889

IUPAC(2S)-7-[tert-butyl(diphenyl)silyl]oxy-1-(4-methylphenyl)sulfanylheptan-2-ol
SMILESCc1ccc(SC[C@@H](O)CCCCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C30H40O2SSi/c1-25-19-21-27(22-20-25)33-24-26(31)14-8-7-13-23-32-34(30(2,3)4,28-15-9-5-10-16-28)29-17-11-6-12-18-29/h5-6,9-12,15-22,26,31H,7-8,13-14,23-24H2,1-4H3/t26-/m0/s1
InChIKeyZDQVRGDJHNNVOZ-SANMLTNESA-N
MW492.80 g/mol
LogP6.59
Rot. Bonds12

About (2S)-7-[tert-butyl(diphenyl)silyl]oxy-1-(4-methylphenyl)sulfanylheptan-2-ol

(2S)-7-[tert-butyl(diphenyl)silyl]oxy-1-(4-methylphenyl)sulfanylheptan-2-ol (PubChem CID 10005889) has the molecular formula C30H40O2SSi and a molecular weight of 492.80 g/mol. Its IUPAC name is (2S)-7-[tert-butyl(diphenyl)silyl]oxy-1-(4-methylphenyl)sulfanylheptan-2-ol.

Molecular Properties

Compound Name(2S)-7-[tert-butyl(diphenyl)silyl]oxy-1-(4-methylphenyl)sulfanylheptan-2-ol
PubChem CID10005889
Molecular FormulaC30H40O2SSi
Molecular Weight492.80 g/mol
Exact Mass492.25
IUPAC Name(2S)-7-[tert-butyl(diphenyl)silyl]oxy-1-(4-methylphenyl)sulfanylheptan-2-ol
SMILESCc1ccc(SC[C@@H](O)CCCCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C30H40O2SSi/c1-25-19-21-27(22-20-25)33-24-26(31)14-8-7-13-23-32-34(30(2,3)4,28-15-9-5-10-16-28)29-17-11-6-12-18-29/h5-6,9-12,15-22,26,31H,7-8,13-14,23-24H2,1-4H3/t26-/m0/s1
InChIKeyZDQVRGDJHNNVOZ-SANMLTNESA-N
XLogP6.59
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.80
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

trans-2-(p-Tolylthio)cyclohexanol
CID 11535899
trans-(1S,2S)-2-(4-methylphenyl)sulfanylcyclohexan-1-ol
CID 12922227
(1S,2S)-2-(4-methylphenyl)sulfanyl-1,2-diphenylethanol
CID 102036491
2,2-Bis(phenylsulfanyl)ethyl-dimethyl-(1-phenylhex-5-en-3-yloxy)silane
CID 10719457
tert-butyl-[(1S)-1-[(2S,3R)-3-[(S)-(4-methylphenyl)sulfinyl]oxiran-2-yl]ethoxy]-diphenylsilane
CID 10983467
(1R,2R)-2-(4-methylphenyl)sulfanyl-1,2-diphenylethanol
CID 12622604
1-(4-Methylphenyl)sulfanyl-1-(4-methylphenyl)sulfinyl-3-phenylpropan-2-ol
CID 12696523
(2S,3R)-1-phenyl-2-phenylsulfanylhexan-3-ol
CID 15257351
(3S,4R,8E,10E)-11-[(R)-(4-methylphenyl)sulfinyl]-3-triphenylsilylundeca-1,8,10-trien-4-ol
CID 134887408
1-Phenyl-1-phenylsulfanylbutan-2-ol
CID 134904927
1-(4-Methylphenyl)sulfinyl-3-phenylpropan-2-ol
CID 134931619
(2Z,4Z)-7-[tert-butyl(diphenyl)silyl]oxy-4-[(R)-(4-methylphenyl)sulfinyl]octa-2,4-dien-1-ol
CID 134941140

Frequently Asked Questions

What is the IUPAC name of (2S)-7-[tert-butyl(diphenyl)silyl]oxy-1-(4-methylphenyl)sulfanylheptan-2-ol?
The IUPAC name of (2S)-7-[tert-butyl(diphenyl)silyl]oxy-1-(4-methylphenyl)sulfanylheptan-2-ol (CID 10005889) is (2S)-7-[tert-butyl(diphenyl)silyl]oxy-1-(4-methylphenyl)sulfanylheptan-2-ol.
What is the SMILES notation for (2S)-7-[tert-butyl(diphenyl)silyl]oxy-1-(4-methylphenyl)sulfanylheptan-2-ol?
The canonical SMILES for (2S)-7-[tert-butyl(diphenyl)silyl]oxy-1-(4-methylphenyl)sulfanylheptan-2-ol is Cc1ccc(SC[C@@H](O)CCCCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1.
What is the InChIKey of (2S)-7-[tert-butyl(diphenyl)silyl]oxy-1-(4-methylphenyl)sulfanylheptan-2-ol?
The InChIKey is ZDQVRGDJHNNVOZ-SANMLTNESA-N. The full InChI is InChI=1S/C30H40O2SSi/c1-25-19-21-27(22-20-25)33-24-26(31)14-8-7-13-23-32-34(30(2,3)4,28-15-9-5-10-16-28)29-17-11-6-12-18-29/h5-6,9-12,15-22,26,31H,7-8,13-14,23-24H2,1-4H3/t26-/m0/s1.
What are the key properties of (2S)-7-[tert-butyl(diphenyl)silyl]oxy-1-(4-methylphenyl)sulfanylheptan-2-ol?
(2S)-7-[tert-butyl(diphenyl)silyl]oxy-1-(4-methylphenyl)sulfanylheptan-2-ol has a molecular weight of 492.80 g/mol, XLogP of 6.59, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-7-[tert-butyl(diphenyl)silyl]oxy-1-(4-methylphenyl)sulfanylheptan-2-ol is sourced from PubChem (CID 10005889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).