3-[11-[dimethyl-(2,3,4,5,6-pentafluorophenyl)silyl]undec-10-ynylsulfanyl]propan-1-ol

C22H31F5OSSi — CID 162744387

IUPAC3-[11-[dimethyl-(2,3,4,5,6-pentafluorophenyl)silyl]undec-10-ynylsulfanyl]propan-1-ol
SMILESC[Si](C)(C#CCCCCCCCCCSCCCO)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C22H31F5OSSi/c1-30(2,22-20(26)18(24)17(23)19(25)21(22)27)16-11-9-7-5-3-4-6-8-10-14-29-15-12-13-28/h28H,3-10,12-15H2,1-2H3
InChIKeyYBQRRGGXUNXNFQ-UHFFFAOYSA-N
MW466.63 g/mol
LogP6.08
Rot. Bonds13

About 3-[11-[dimethyl-(2,3,4,5,6-pentafluorophenyl)silyl]undec-10-ynylsulfanyl]propan-1-ol

3-[11-[dimethyl-(2,3,4,5,6-pentafluorophenyl)silyl]undec-10-ynylsulfanyl]propan-1-ol (PubChem CID 162744387) has the molecular formula C22H31F5OSSi and a molecular weight of 466.63 g/mol. Its IUPAC name is 3-[11-[dimethyl-(2,3,4,5,6-pentafluorophenyl)silyl]undec-10-ynylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[11-[dimethyl-(2,3,4,5,6-pentafluorophenyl)silyl]undec-10-ynylsulfanyl]propan-1-ol
PubChem CID162744387
Molecular FormulaC22H31F5OSSi
Molecular Weight466.63 g/mol
Exact Mass466.18
IUPAC Name3-[11-[dimethyl-(2,3,4,5,6-pentafluorophenyl)silyl]undec-10-ynylsulfanyl]propan-1-ol
SMILESC[Si](C)(C#CCCCCCCCCCSCCCO)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C22H31F5OSSi/c1-30(2,22-20(26)18(24)17(23)19(25)21(22)27)16-11-9-7-5-3-4-6-8-10-14-29-15-12-13-28/h28H,3-10,12-15H2,1-2H3
InChIKeyYBQRRGGXUNXNFQ-UHFFFAOYSA-N
XLogP6.08
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.63
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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 3-[11-[dimethyl-(2,3,4,5,6-pentafluorophenyl)silyl]undec-10-ynylsulfanyl]propan-1-ol?
The IUPAC name of 3-[11-[dimethyl-(2,3,4,5,6-pentafluorophenyl)silyl]undec-10-ynylsulfanyl]propan-1-ol (CID 162744387) is 3-[11-[dimethyl-(2,3,4,5,6-pentafluorophenyl)silyl]undec-10-ynylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[11-[dimethyl-(2,3,4,5,6-pentafluorophenyl)silyl]undec-10-ynylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[11-[dimethyl-(2,3,4,5,6-pentafluorophenyl)silyl]undec-10-ynylsulfanyl]propan-1-ol is C[Si](C)(C#CCCCCCCCCCSCCCO)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 3-[11-[dimethyl-(2,3,4,5,6-pentafluorophenyl)silyl]undec-10-ynylsulfanyl]propan-1-ol?
The InChIKey is YBQRRGGXUNXNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F5OSSi/c1-30(2,22-20(26)18(24)17(23)19(25)21(22)27)16-11-9-7-5-3-4-6-8-10-14-29-15-12-13-28/h28H,3-10,12-15H2,1-2H3.
What are the key properties of 3-[11-[dimethyl-(2,3,4,5,6-pentafluorophenyl)silyl]undec-10-ynylsulfanyl]propan-1-ol?
3-[11-[dimethyl-(2,3,4,5,6-pentafluorophenyl)silyl]undec-10-ynylsulfanyl]propan-1-ol has a molecular weight of 466.63 g/mol, XLogP of 6.08, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[11-[dimethyl-(2,3,4,5,6-pentafluorophenyl)silyl]undec-10-ynylsulfanyl]propan-1-ol is sourced from PubChem (CID 162744387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).