[diethoxy(methyl)silyl] 2,2-bis(sulfanyl)butanoate

C9H20O4S2Si — CID 87594075

IUPAC[diethoxy(methyl)silyl] 2,2-bis(sulfanyl)butanoate
SMILESCCO[Si](C)(OCC)OC(=O)C(S)(S)CC
InChIInChI=1S/C9H20O4S2Si/c1-5-9(14,15)8(10)13-16(4,11-6-2)12-7-3/h14-15H,5-7H2,1-4H3
InChIKeyYQMBTBBFROYXNC-UHFFFAOYSA-N
MW284.47 g/mol
LogP2.14
Rot. Bonds7

About [diethoxy(methyl)silyl] 2,2-bis(sulfanyl)butanoate

[diethoxy(methyl)silyl] 2,2-bis(sulfanyl)butanoate (PubChem CID 87594075) has the molecular formula C9H20O4S2Si and a molecular weight of 284.47 g/mol. Its IUPAC name is [diethoxy(methyl)silyl] 2,2-bis(sulfanyl)butanoate.

Molecular Properties

Compound Name[diethoxy(methyl)silyl] 2,2-bis(sulfanyl)butanoate
PubChem CID87594075
Molecular FormulaC9H20O4S2Si
Molecular Weight284.47 g/mol
Exact Mass284.06
IUPAC Name[diethoxy(methyl)silyl] 2,2-bis(sulfanyl)butanoate
SMILESCCO[Si](C)(OCC)OC(=O)C(S)(S)CC
InChIInChI=1S/C9H20O4S2Si/c1-5-9(14,15)8(10)13-16(4,11-6-2)12-7-3/h14-15H,5-7H2,1-4H3
InChIKeyYQMBTBBFROYXNC-UHFFFAOYSA-N
XLogP2.14
TPSA44.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.47
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

[diethoxy(methyl)silyl] 3,3-bis(sulfanyl)pentanoate
CID 87594957
[diethoxy(methyl)silyl] 4,4-bis(sulfanyl)pentanoate
CID 87595671
[diethoxy(methyl)silyl] 5-sulfanylpentanoate
CID 90805416
triethoxy(methyl)silane
CID 16241
triethoxysilyl 3,3-bis(sulfanyl)pentanoate
CID 87593886
triethoxy(methyl)silane;hydrate
CID 159569985
potassium;O-[diethoxy(methyl)silyl] ethanethioate;hydride
CID 173116192
magnesium;triethoxy(methyl)silane;dichloride
CID 175052336
CID 161277125
CID 161277125
[ethoxy(dimethyl)silyl]methyl 2,2-dimethylbutanoate
CID 140870325
ethoxy-dimethoxy-methylsilane
CID 15798621
triethoxysilyl 2-chloro-2,2-difluoroacetate
CID 23523584

Frequently Asked Questions

What is the IUPAC name of [diethoxy(methyl)silyl] 2,2-bis(sulfanyl)butanoate?
The IUPAC name of [diethoxy(methyl)silyl] 2,2-bis(sulfanyl)butanoate (CID 87594075) is [diethoxy(methyl)silyl] 2,2-bis(sulfanyl)butanoate.
What is the SMILES notation for [diethoxy(methyl)silyl] 2,2-bis(sulfanyl)butanoate?
The canonical SMILES for [diethoxy(methyl)silyl] 2,2-bis(sulfanyl)butanoate is CCO[Si](C)(OCC)OC(=O)C(S)(S)CC.
What is the InChIKey of [diethoxy(methyl)silyl] 2,2-bis(sulfanyl)butanoate?
The InChIKey is YQMBTBBFROYXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O4S2Si/c1-5-9(14,15)8(10)13-16(4,11-6-2)12-7-3/h14-15H,5-7H2,1-4H3.
What are the key properties of [diethoxy(methyl)silyl] 2,2-bis(sulfanyl)butanoate?
[diethoxy(methyl)silyl] 2,2-bis(sulfanyl)butanoate has a molecular weight of 284.47 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [diethoxy(methyl)silyl] 2,2-bis(sulfanyl)butanoate is sourced from PubChem (CID 87594075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).