3-sulfanyl-N-(3-triethoxysilylpropyl)propane-1-sulfonamide

C12H29NO5S2Si — CID 87479917

IUPAC3-sulfanyl-N-(3-triethoxysilylpropyl)propane-1-sulfonamide
SMILESCCO[Si](CCCNS(=O)(=O)CCCS)(OCC)OCC
InChIInChI=1S/C12H29NO5S2Si/c1-4-16-21(17-5-2,18-6-3)12-7-9-13-20(14,15)11-8-10-19/h13,19H,4-12H2,1-3H3
InChIKeyBUWQGJORZVHAIY-UHFFFAOYSA-N
MW359.59 g/mol
LogP1.66
Rot. Bonds14

About 3-sulfanyl-N-(3-triethoxysilylpropyl)propane-1-sulfonamide

3-sulfanyl-N-(3-triethoxysilylpropyl)propane-1-sulfonamide (PubChem CID 87479917) has the molecular formula C12H29NO5S2Si and a molecular weight of 359.59 g/mol. Its IUPAC name is 3-sulfanyl-N-(3-triethoxysilylpropyl)propane-1-sulfonamide.

Molecular Properties

Compound Name3-sulfanyl-N-(3-triethoxysilylpropyl)propane-1-sulfonamide
PubChem CID87479917
Molecular FormulaC12H29NO5S2Si
Molecular Weight359.59 g/mol
Exact Mass359.13
IUPAC Name3-sulfanyl-N-(3-triethoxysilylpropyl)propane-1-sulfonamide
SMILESCCO[Si](CCCNS(=O)(=O)CCCS)(OCC)OCC
InChIInChI=1S/C12H29NO5S2Si/c1-4-16-21(17-5-2,18-6-3)12-7-9-13-20(14,15)11-8-10-19/h13,19H,4-12H2,1-3H3
InChIKeyBUWQGJORZVHAIY-UHFFFAOYSA-N
XLogP1.66
TPSA73.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.59
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-sulfanyl-N-(3-triethoxysilylpropyl)propane-1-sulfonamide?
The IUPAC name of 3-sulfanyl-N-(3-triethoxysilylpropyl)propane-1-sulfonamide (CID 87479917) is 3-sulfanyl-N-(3-triethoxysilylpropyl)propane-1-sulfonamide.
What is the SMILES notation for 3-sulfanyl-N-(3-triethoxysilylpropyl)propane-1-sulfonamide?
The canonical SMILES for 3-sulfanyl-N-(3-triethoxysilylpropyl)propane-1-sulfonamide is CCO[Si](CCCNS(=O)(=O)CCCS)(OCC)OCC.
What is the InChIKey of 3-sulfanyl-N-(3-triethoxysilylpropyl)propane-1-sulfonamide?
The InChIKey is BUWQGJORZVHAIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H29NO5S2Si/c1-4-16-21(17-5-2,18-6-3)12-7-9-13-20(14,15)11-8-10-19/h13,19H,4-12H2,1-3H3.
What are the key properties of 3-sulfanyl-N-(3-triethoxysilylpropyl)propane-1-sulfonamide?
3-sulfanyl-N-(3-triethoxysilylpropyl)propane-1-sulfonamide has a molecular weight of 359.59 g/mol, XLogP of 1.66, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanyl-N-(3-triethoxysilylpropyl)propane-1-sulfonamide is sourced from PubChem (CID 87479917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).