CID 172816830

C9H20NO2S5Si+ — CID 172816830

IUPAC—
SMILESCCCSC(SSSS[Si]C(OC)OC)=[N+](C)C
InChIInChI=1S/C9H20NO2S5Si/c1-6-7-13-8(10(2)3)14-15-16-17-18-9(11-4)12-5/h9H,6-7H2,1-5H3/q+1
InChIKeyJBOAPIYSNMUTJS-UHFFFAOYSA-N
MW362.69 g/mol
LogP3.63
Rot. Bonds9

About CID 172816830

CID 172816830 (PubChem CID 172816830) has the molecular formula C9H20NO2S5Si+ and a molecular weight of 362.69 g/mol.

Molecular Properties

Compound NameCID 172816830
PubChem CID172816830
Molecular FormulaC9H20NO2S5Si+
Molecular Weight362.69 g/mol
Exact Mass361.99
IUPAC Name—
SMILESCCCSC(SSSS[Si]C(OC)OC)=[N+](C)C
InChIInChI=1S/C9H20NO2S5Si/c1-6-7-13-8(10(2)3)14-15-16-17-18-9(11-4)12-5/h9H,6-7H2,1-5H3/q+1
InChIKeyJBOAPIYSNMUTJS-UHFFFAOYSA-N
XLogP3.63
TPSA21.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.69
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 172816830?
The IUPAC name of CID 172816830 (CID 172816830) is not available.
What is the SMILES notation for CID 172816830?
The canonical SMILES for CID 172816830 is CCCSC(SSSS[Si]C(OC)OC)=[N+](C)C.
What is the InChIKey of CID 172816830?
The InChIKey is JBOAPIYSNMUTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20NO2S5Si/c1-6-7-13-8(10(2)3)14-15-16-17-18-9(11-4)12-5/h9H,6-7H2,1-5H3/q+1.
What are the key properties of CID 172816830?
CID 172816830 has a molecular weight of 362.69 g/mol, XLogP of 3.63, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172816830 is sourced from PubChem (CID 172816830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).