S-[3-[butoxy-butyl-[2,4-di(propan-2-yl)phenoxy]silyl]propyl] octanethioate

C31H56O3SSi — CID 151892497

IUPACS-[3-[butoxy-butyl-[2,4-di(propan-2-yl)phenoxy]silyl]propyl] octanethioate
SMILESCCCCCCCC(=O)SCCC[Si](CCCC)(OCCCC)Oc1ccc(C(C)C)cc1C(C)C
InChIInChI=1S/C31H56O3SSi/c1-8-11-14-15-16-18-31(32)35-22-17-24-36(23-13-10-3,33-21-12-9-2)34-30-20-19-28(26(4)5)25-29(30)27(6)7/h19-20,25-27H,8-18,21-24H2,1-7H3
InChIKeySRAIBFFVTNNZTQ-UHFFFAOYSA-N
MW536.94 g/mol
LogP10.38
Rot. Bonds21

About S-[3-[butoxy-butyl-[2,4-di(propan-2-yl)phenoxy]silyl]propyl] octanethioate

S-[3-[butoxy-butyl-[2,4-di(propan-2-yl)phenoxy]silyl]propyl] octanethioate (PubChem CID 151892497) has the molecular formula C31H56O3SSi and a molecular weight of 536.94 g/mol. Its IUPAC name is S-[3-[butoxy-butyl-[2,4-di(propan-2-yl)phenoxy]silyl]propyl] octanethioate.

Molecular Properties

Compound NameS-[3-[butoxy-butyl-[2,4-di(propan-2-yl)phenoxy]silyl]propyl] octanethioate
PubChem CID151892497
Molecular FormulaC31H56O3SSi
Molecular Weight536.94 g/mol
Exact Mass536.37
IUPAC NameS-[3-[butoxy-butyl-[2,4-di(propan-2-yl)phenoxy]silyl]propyl] octanethioate
SMILESCCCCCCCC(=O)SCCC[Si](CCCC)(OCCCC)Oc1ccc(C(C)C)cc1C(C)C
InChIInChI=1S/C31H56O3SSi/c1-8-11-14-15-16-18-31(32)35-22-17-24-36(23-13-10-3,33-21-12-9-2)34-30-20-19-28(26(4)5)25-29(30)27(6)7/h19-20,25-27H,8-18,21-24H2,1-7H3
InChIKeySRAIBFFVTNNZTQ-UHFFFAOYSA-N
XLogP10.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.94
LogP ≤ 510.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[3-[butoxy-butyl-[2,4-di(propan-2-yl)phenoxy]silyl]propyl] octanethioate?
The IUPAC name of S-[3-[butoxy-butyl-[2,4-di(propan-2-yl)phenoxy]silyl]propyl] octanethioate (CID 151892497) is S-[3-[butoxy-butyl-[2,4-di(propan-2-yl)phenoxy]silyl]propyl] octanethioate.
What is the SMILES notation for S-[3-[butoxy-butyl-[2,4-di(propan-2-yl)phenoxy]silyl]propyl] octanethioate?
The canonical SMILES for S-[3-[butoxy-butyl-[2,4-di(propan-2-yl)phenoxy]silyl]propyl] octanethioate is CCCCCCCC(=O)SCCC[Si](CCCC)(OCCCC)Oc1ccc(C(C)C)cc1C(C)C.
What is the InChIKey of S-[3-[butoxy-butyl-[2,4-di(propan-2-yl)phenoxy]silyl]propyl] octanethioate?
The InChIKey is SRAIBFFVTNNZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H56O3SSi/c1-8-11-14-15-16-18-31(32)35-22-17-24-36(23-13-10-3,33-21-12-9-2)34-30-20-19-28(26(4)5)25-29(30)27(6)7/h19-20,25-27H,8-18,21-24H2,1-7H3.
What are the key properties of S-[3-[butoxy-butyl-[2,4-di(propan-2-yl)phenoxy]silyl]propyl] octanethioate?
S-[3-[butoxy-butyl-[2,4-di(propan-2-yl)phenoxy]silyl]propyl] octanethioate has a molecular weight of 536.94 g/mol, XLogP of 10.38, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[butoxy-butyl-[2,4-di(propan-2-yl)phenoxy]silyl]propyl] octanethioate is sourced from PubChem (CID 151892497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).