triethoxysilyl 4,4-bis(sulfanyl)butanoate

C10H22O5S2Si — CID 87595305

IUPACtriethoxysilyl 4,4-bis(sulfanyl)butanoate
SMILESCCO[Si](OCC)(OCC)OC(=O)CCC(S)S
InChIInChI=1S/C10H22O5S2Si/c1-4-12-18(13-5-2,14-6-3)15-9(11)7-8-10(16)17/h10,16-17H,4-8H2,1-3H3
InChIKeyFISYDKNRCALYJT-UHFFFAOYSA-N
MW314.50 g/mol
LogP2.04
Rot. Bonds10

About triethoxysilyl 4,4-bis(sulfanyl)butanoate

triethoxysilyl 4,4-bis(sulfanyl)butanoate (PubChem CID 87595305) has the molecular formula C10H22O5S2Si and a molecular weight of 314.50 g/mol. Its IUPAC name is triethoxysilyl 4,4-bis(sulfanyl)butanoate.

Molecular Properties

Compound Nametriethoxysilyl 4,4-bis(sulfanyl)butanoate
PubChem CID87595305
Molecular FormulaC10H22O5S2Si
Molecular Weight314.50 g/mol
Exact Mass314.07
IUPAC Nametriethoxysilyl 4,4-bis(sulfanyl)butanoate
SMILESCCO[Si](OCC)(OCC)OC(=O)CCC(S)S
InChIInChI=1S/C10H22O5S2Si/c1-4-12-18(13-5-2,14-6-3)15-9(11)7-8-10(16)17/h10,16-17H,4-8H2,1-3H3
InChIKeyFISYDKNRCALYJT-UHFFFAOYSA-N
XLogP2.04
TPSA53.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.50
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

triethoxysilyl 4-sulfanylhexanoate
CID 91185963
triethoxysilyl 3-sulfanylpentanoate
CID 91476176
CID 159416386
CID 159416386
triethoxysilyl 3,3-bis(sulfanyl)pentanoate
CID 87593886
CID 87594616
CID 87594616
pentyl 4,4-bis(sulfanyl)butanoate
CID 57234757
[diacetyloxy(ethoxy)silyl] acetate
CID 12025413
trimethoxysilyl butanoate
CID 14250206
[diethoxy(methyl)silyl] 5-sulfanylpentanoate
CID 90805416
triethoxysilyl 2-chloro-2,2-difluoroacetate
CID 23523584
[diethoxy(methyl)silyl] 4,4-bis(sulfanyl)pentanoate
CID 87595671
triethoxysilyl N-propylidenecarbamate
CID 174573064

Frequently Asked Questions

What is the IUPAC name of triethoxysilyl 4,4-bis(sulfanyl)butanoate?
The IUPAC name of triethoxysilyl 4,4-bis(sulfanyl)butanoate (CID 87595305) is triethoxysilyl 4,4-bis(sulfanyl)butanoate.
What is the SMILES notation for triethoxysilyl 4,4-bis(sulfanyl)butanoate?
The canonical SMILES for triethoxysilyl 4,4-bis(sulfanyl)butanoate is CCO[Si](OCC)(OCC)OC(=O)CCC(S)S.
What is the InChIKey of triethoxysilyl 4,4-bis(sulfanyl)butanoate?
The InChIKey is FISYDKNRCALYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O5S2Si/c1-4-12-18(13-5-2,14-6-3)15-9(11)7-8-10(16)17/h10,16-17H,4-8H2,1-3H3.
What are the key properties of triethoxysilyl 4,4-bis(sulfanyl)butanoate?
triethoxysilyl 4,4-bis(sulfanyl)butanoate has a molecular weight of 314.50 g/mol, XLogP of 2.04, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for triethoxysilyl 4,4-bis(sulfanyl)butanoate is sourced from PubChem (CID 87595305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).