4-[3-isocyanatopropyl(dimethoxy)silyl]oxybutane-1-thiol

C10H21NO4SSi — CID 150585258

IUPAC4-[3-isocyanatopropyl(dimethoxy)silyl]oxybutane-1-thiol
SMILESCO[Si](CCCN=C=O)(OC)OCCCCS
InChIInChI=1S/C10H21NO4SSi/c1-13-17(14-2,9-5-6-11-10-12)15-7-3-4-8-16/h16H,3-9H2,1-2H3
InChIKeyIORXSWFMGDQMBE-UHFFFAOYSA-N
MW279.43 g/mol
LogP1.67
Rot. Bonds11

About 4-[3-isocyanatopropyl(dimethoxy)silyl]oxybutane-1-thiol

4-[3-isocyanatopropyl(dimethoxy)silyl]oxybutane-1-thiol (PubChem CID 150585258) has the molecular formula C10H21NO4SSi and a molecular weight of 279.43 g/mol. Its IUPAC name is 4-[3-isocyanatopropyl(dimethoxy)silyl]oxybutane-1-thiol.

Molecular Properties

Compound Name4-[3-isocyanatopropyl(dimethoxy)silyl]oxybutane-1-thiol
PubChem CID150585258
Molecular FormulaC10H21NO4SSi
Molecular Weight279.43 g/mol
Exact Mass279.10
IUPAC Name4-[3-isocyanatopropyl(dimethoxy)silyl]oxybutane-1-thiol
SMILESCO[Si](CCCN=C=O)(OC)OCCCCS
InChIInChI=1S/C10H21NO4SSi/c1-13-17(14-2,9-5-6-11-10-12)15-7-3-4-8-16/h16H,3-9H2,1-2H3
InChIKeyIORXSWFMGDQMBE-UHFFFAOYSA-N
XLogP1.67
TPSA57.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 51.67
H-Bond Donors ≤ 51
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

17-isocyanatoheptadecyl(trimethoxy)silane
CID 87683791
16-isocyanatohexadecyl(trimethoxy)silane
CID 87683661
ethoxy-(2-isocyanatoethyl)-dimethoxysilane
CID 87149340
27-isocyanatoheptacosane-1-thiol
CID 87683899
hydrazine;2-isocyanatoethyl(trimethoxy)silane
CID 91003499
N-[(but-2-en-2-ylamino)oxy-(3-isocyanatopropyl)-methoxysilyl]oxybut-2-en-2-amine
CID 57216316
acetonitrile;triethoxy(3-isocyanatopropyl)silane
CID 158725312
triethoxy(38-isocyanatooctatriacontyl)silane
CID 87685744
triethoxy(30-isocyanatotriacontyl)silane
CID 87683947
triethoxy(33-isocyanatotritriacontyl)silane
CID 87684827
butyl-(3-isocyanatopropyl)-dimethoxysilane
CID 140798796
[diethoxy(3-isocyanatopropyl)silyl] triethyl silicate
CID 87101175

Frequently Asked Questions

What is the IUPAC name of 4-[3-isocyanatopropyl(dimethoxy)silyl]oxybutane-1-thiol?
The IUPAC name of 4-[3-isocyanatopropyl(dimethoxy)silyl]oxybutane-1-thiol (CID 150585258) is 4-[3-isocyanatopropyl(dimethoxy)silyl]oxybutane-1-thiol.
What is the SMILES notation for 4-[3-isocyanatopropyl(dimethoxy)silyl]oxybutane-1-thiol?
The canonical SMILES for 4-[3-isocyanatopropyl(dimethoxy)silyl]oxybutane-1-thiol is CO[Si](CCCN=C=O)(OC)OCCCCS.
What is the InChIKey of 4-[3-isocyanatopropyl(dimethoxy)silyl]oxybutane-1-thiol?
The InChIKey is IORXSWFMGDQMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO4SSi/c1-13-17(14-2,9-5-6-11-10-12)15-7-3-4-8-16/h16H,3-9H2,1-2H3.
What are the key properties of 4-[3-isocyanatopropyl(dimethoxy)silyl]oxybutane-1-thiol?
4-[3-isocyanatopropyl(dimethoxy)silyl]oxybutane-1-thiol has a molecular weight of 279.43 g/mol, XLogP of 1.67, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-isocyanatopropyl(dimethoxy)silyl]oxybutane-1-thiol is sourced from PubChem (CID 150585258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).