1-(3-phenylsulfanyl-3-trimethylsilylprop-2-enyl)cyclododecan-1-ol

C24H40OSSi — CID 71402868

IUPAC1-(3-phenylsulfanyl-3-trimethylsilylprop-2-enyl)cyclododecan-1-ol
SMILESC[Si](C)(C)C(=CCC1(O)CCCCCCCCCCC1)Sc1ccccc1
InChIInChI=1S/C24H40OSSi/c1-27(2,3)23(26-22-16-12-11-13-17-22)18-21-24(25)19-14-9-7-5-4-6-8-10-15-20-24/h11-13,16-18,25H,4-10,14-15,19-21H2,1-3H3
InChIKeyXPFUNRQHGVOQNM-UHFFFAOYSA-N
MW404.74 g/mol
LogP7.97
Rot. Bonds5

About 1-(3-phenylsulfanyl-3-trimethylsilylprop-2-enyl)cyclododecan-1-ol

1-(3-phenylsulfanyl-3-trimethylsilylprop-2-enyl)cyclododecan-1-ol (PubChem CID 71402868) has the molecular formula C24H40OSSi and a molecular weight of 404.74 g/mol. Its IUPAC name is 1-(3-phenylsulfanyl-3-trimethylsilylprop-2-enyl)cyclododecan-1-ol.

Molecular Properties

Compound Name1-(3-phenylsulfanyl-3-trimethylsilylprop-2-enyl)cyclododecan-1-ol
PubChem CID71402868
Molecular FormulaC24H40OSSi
Molecular Weight404.74 g/mol
Exact Mass404.26
IUPAC Name1-(3-phenylsulfanyl-3-trimethylsilylprop-2-enyl)cyclododecan-1-ol
SMILESC[Si](C)(C)C(=CCC1(O)CCCCCCCCCCC1)Sc1ccccc1
InChIInChI=1S/C24H40OSSi/c1-27(2,3)23(26-22-16-12-11-13-17-22)18-21-24(25)19-14-9-7-5-4-6-8-10-15-20-24/h11-13,16-18,25H,4-10,14-15,19-21H2,1-3H3
InChIKeyXPFUNRQHGVOQNM-UHFFFAOYSA-N
XLogP7.97
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.74
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-phenylsulfanyl-3-trimethylsilylprop-2-enyl)cyclododecan-1-ol?
The IUPAC name of 1-(3-phenylsulfanyl-3-trimethylsilylprop-2-enyl)cyclododecan-1-ol (CID 71402868) is 1-(3-phenylsulfanyl-3-trimethylsilylprop-2-enyl)cyclododecan-1-ol.
What is the SMILES notation for 1-(3-phenylsulfanyl-3-trimethylsilylprop-2-enyl)cyclododecan-1-ol?
The canonical SMILES for 1-(3-phenylsulfanyl-3-trimethylsilylprop-2-enyl)cyclododecan-1-ol is C[Si](C)(C)C(=CCC1(O)CCCCCCCCCCC1)Sc1ccccc1.
What is the InChIKey of 1-(3-phenylsulfanyl-3-trimethylsilylprop-2-enyl)cyclododecan-1-ol?
The InChIKey is XPFUNRQHGVOQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40OSSi/c1-27(2,3)23(26-22-16-12-11-13-17-22)18-21-24(25)19-14-9-7-5-4-6-8-10-15-20-24/h11-13,16-18,25H,4-10,14-15,19-21H2,1-3H3.
What are the key properties of 1-(3-phenylsulfanyl-3-trimethylsilylprop-2-enyl)cyclododecan-1-ol?
1-(3-phenylsulfanyl-3-trimethylsilylprop-2-enyl)cyclododecan-1-ol has a molecular weight of 404.74 g/mol, XLogP of 7.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenylsulfanyl-3-trimethylsilylprop-2-enyl)cyclododecan-1-ol is sourced from PubChem (CID 71402868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).