(3S,4R)-3-(phenylsulfanylmethyl)-1-trimethylsilyldec-1-yn-4-ol

C20H32OSSi — CID 15440591

IUPAC(3S,4R)-3-(phenylsulfanylmethyl)-1-trimethylsilyldec-1-yn-4-ol
SMILESCCCCCC[C@@H](O)[C@H](C#C[Si](C)(C)C)CSc1ccccc1
InChIInChI=1S/C20H32OSSi/c1-5-6-7-11-14-20(21)18(15-16-23(2,3)4)17-22-19-12-9-8-10-13-19/h8-10,12-13,18,20-21H,5-7,11,14,17H2,1-4H3/t18-,20-/m1/s1
InChIKeyCUKILFLFBFMXAU-UYAOXDASSA-N
MW348.63 g/mol
LogP5.61
Rot. Bonds9

About (3S,4R)-3-(phenylsulfanylmethyl)-1-trimethylsilyldec-1-yn-4-ol

(3S,4R)-3-(phenylsulfanylmethyl)-1-trimethylsilyldec-1-yn-4-ol (PubChem CID 15440591) has the molecular formula C20H32OSSi and a molecular weight of 348.63 g/mol. Its IUPAC name is (3S,4R)-3-(phenylsulfanylmethyl)-1-trimethylsilyldec-1-yn-4-ol.

Molecular Properties

Compound Name(3S,4R)-3-(phenylsulfanylmethyl)-1-trimethylsilyldec-1-yn-4-ol
PubChem CID15440591
Molecular FormulaC20H32OSSi
Molecular Weight348.63 g/mol
Exact Mass348.19
IUPAC Name(3S,4R)-3-(phenylsulfanylmethyl)-1-trimethylsilyldec-1-yn-4-ol
SMILESCCCCCC[C@@H](O)[C@H](C#C[Si](C)(C)C)CSc1ccccc1
InChIInChI=1S/C20H32OSSi/c1-5-6-7-11-14-20(21)18(15-16-23(2,3)4)17-22-19-12-9-8-10-13-19/h8-10,12-13,18,20-21H,5-7,11,14,17H2,1-4H3/t18-,20-/m1/s1
InChIKeyCUKILFLFBFMXAU-UYAOXDASSA-N
XLogP5.61
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.63
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(phenylsulfanylmethyl)-1-trimethylsilyldec-1-yn-4-ol?
The IUPAC name of (3S,4R)-3-(phenylsulfanylmethyl)-1-trimethylsilyldec-1-yn-4-ol (CID 15440591) is (3S,4R)-3-(phenylsulfanylmethyl)-1-trimethylsilyldec-1-yn-4-ol.
What is the SMILES notation for (3S,4R)-3-(phenylsulfanylmethyl)-1-trimethylsilyldec-1-yn-4-ol?
The canonical SMILES for (3S,4R)-3-(phenylsulfanylmethyl)-1-trimethylsilyldec-1-yn-4-ol is CCCCCC[C@@H](O)[C@H](C#C[Si](C)(C)C)CSc1ccccc1.
What is the InChIKey of (3S,4R)-3-(phenylsulfanylmethyl)-1-trimethylsilyldec-1-yn-4-ol?
The InChIKey is CUKILFLFBFMXAU-UYAOXDASSA-N. The full InChI is InChI=1S/C20H32OSSi/c1-5-6-7-11-14-20(21)18(15-16-23(2,3)4)17-22-19-12-9-8-10-13-19/h8-10,12-13,18,20-21H,5-7,11,14,17H2,1-4H3/t18-,20-/m1/s1.
What are the key properties of (3S,4R)-3-(phenylsulfanylmethyl)-1-trimethylsilyldec-1-yn-4-ol?
(3S,4R)-3-(phenylsulfanylmethyl)-1-trimethylsilyldec-1-yn-4-ol has a molecular weight of 348.63 g/mol, XLogP of 5.61, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(phenylsulfanylmethyl)-1-trimethylsilyldec-1-yn-4-ol is sourced from PubChem (CID 15440591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).