2-(3-trimethoxysilylpropylsulfanylcarbothioylsulfanyl)acetonitrile

C9H17NO3S3Si — CID 59356297

IUPAC2-(3-trimethoxysilylpropylsulfanylcarbothioylsulfanyl)acetonitrile
SMILESCO[Si](CCCSC(=S)SCC#N)(OC)OC
InChIInChI=1S/C9H17NO3S3Si/c1-11-17(12-2,13-3)8-4-6-15-9(14)16-7-5-10/h4,6-8H2,1-3H3
InChIKeyNGRLZFIXIPQVRW-UHFFFAOYSA-N
MW311.53 g/mol
LogP2.53
Rot. Bonds8

About 2-(3-trimethoxysilylpropylsulfanylcarbothioylsulfanyl)acetonitrile

2-(3-trimethoxysilylpropylsulfanylcarbothioylsulfanyl)acetonitrile (PubChem CID 59356297) has the molecular formula C9H17NO3S3Si and a molecular weight of 311.53 g/mol. Its IUPAC name is 2-(3-trimethoxysilylpropylsulfanylcarbothioylsulfanyl)acetonitrile.

Molecular Properties

Compound Name2-(3-trimethoxysilylpropylsulfanylcarbothioylsulfanyl)acetonitrile
PubChem CID59356297
Molecular FormulaC9H17NO3S3Si
Molecular Weight311.53 g/mol
Exact Mass311.01
IUPAC Name2-(3-trimethoxysilylpropylsulfanylcarbothioylsulfanyl)acetonitrile
SMILESCO[Si](CCCSC(=S)SCC#N)(OC)OC
InChIInChI=1S/C9H17NO3S3Si/c1-11-17(12-2,13-3)8-4-6-15-9(14)16-7-5-10/h4,6-8H2,1-3H3
InChIKeyNGRLZFIXIPQVRW-UHFFFAOYSA-N
XLogP2.53
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.53
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-trimethoxysilylpropylsulfanylcarbothioylsulfanyl)acetonitrile?
The IUPAC name of 2-(3-trimethoxysilylpropylsulfanylcarbothioylsulfanyl)acetonitrile (CID 59356297) is 2-(3-trimethoxysilylpropylsulfanylcarbothioylsulfanyl)acetonitrile.
What is the SMILES notation for 2-(3-trimethoxysilylpropylsulfanylcarbothioylsulfanyl)acetonitrile?
The canonical SMILES for 2-(3-trimethoxysilylpropylsulfanylcarbothioylsulfanyl)acetonitrile is CO[Si](CCCSC(=S)SCC#N)(OC)OC.
What is the InChIKey of 2-(3-trimethoxysilylpropylsulfanylcarbothioylsulfanyl)acetonitrile?
The InChIKey is NGRLZFIXIPQVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3S3Si/c1-11-17(12-2,13-3)8-4-6-15-9(14)16-7-5-10/h4,6-8H2,1-3H3.
What are the key properties of 2-(3-trimethoxysilylpropylsulfanylcarbothioylsulfanyl)acetonitrile?
2-(3-trimethoxysilylpropylsulfanylcarbothioylsulfanyl)acetonitrile has a molecular weight of 311.53 g/mol, XLogP of 2.53, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-trimethoxysilylpropylsulfanylcarbothioylsulfanyl)acetonitrile is sourced from PubChem (CID 59356297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).