methyl N-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]carbamodithioate

C11H22N2O3S2Si — CID 155628475

IUPACmethyl N-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]carbamodithioate
SMILESCSC(=S)NCCC[Si]12OCCN(CCO1)CCO2
InChIInChI=1S/C11H22N2O3S2Si/c1-18-11(17)12-3-2-10-19-14-7-4-13(5-8-15-19)6-9-16-19/h2-10H2,1H3,(H,12,17)
InChIKeyLSIGVPHLDYTXQU-UHFFFAOYSA-N
MW322.53 g/mol
LogP0.93
Rot. Bonds4

About methyl N-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]carbamodithioate

methyl N-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]carbamodithioate (PubChem CID 155628475) has the molecular formula C11H22N2O3S2Si and a molecular weight of 322.53 g/mol. Its IUPAC name is methyl N-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]carbamodithioate.

Molecular Properties

Compound Namemethyl N-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]carbamodithioate
PubChem CID155628475
Molecular FormulaC11H22N2O3S2Si
Molecular Weight322.53 g/mol
Exact Mass322.08
IUPAC Namemethyl N-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]carbamodithioate
SMILESCSC(=S)NCCC[Si]12OCCN(CCO1)CCO2
InChIInChI=1S/C11H22N2O3S2Si/c1-18-11(17)12-3-2-10-19-14-7-4-13(5-8-15-19)6-9-16-19/h2-10H2,1H3,(H,12,17)
InChIKeyLSIGVPHLDYTXQU-UHFFFAOYSA-N
XLogP0.93
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.53
LogP ≤ 50.93
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]carbamodithioate?
The IUPAC name of methyl N-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]carbamodithioate (CID 155628475) is methyl N-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]carbamodithioate.
What is the SMILES notation for methyl N-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]carbamodithioate?
The canonical SMILES for methyl N-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]carbamodithioate is CSC(=S)NCCC[Si]12OCCN(CCO1)CCO2.
What is the InChIKey of methyl N-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]carbamodithioate?
The InChIKey is LSIGVPHLDYTXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3S2Si/c1-18-11(17)12-3-2-10-19-14-7-4-13(5-8-15-19)6-9-16-19/h2-10H2,1H3,(H,12,17).
What are the key properties of methyl N-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]carbamodithioate?
methyl N-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]carbamodithioate has a molecular weight of 322.53 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-(2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecan-1-yl)propyl]carbamodithioate is sourced from PubChem (CID 155628475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).