tricyclohexylstannyl pyrrolidine-1-carbodithioate

C23H41NS2Sn — CID 11605972

IUPACtricyclohexylstannyl pyrrolidine-1-carbodithioate
SMILESS=C(S[Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1)N1CCCC1
InChIInChI=1S/3C6H11.C5H9NS2.Sn/c3*1-2-4-6-5-3-1;7-5(8)6-3-1-2-4-6;/h3*1H,2-6H2;1-4H2,(H,7,8);/q;;;;+1/p-1
InChIKeyMCVXJUINXLGBGJ-UHFFFAOYSA-M
MW514.43 g/mol
LogP8.05
Rot. Bonds4

About tricyclohexylstannyl pyrrolidine-1-carbodithioate

tricyclohexylstannyl pyrrolidine-1-carbodithioate (PubChem CID 11605972) has the molecular formula C23H41NS2Sn and a molecular weight of 514.43 g/mol. Its IUPAC name is tricyclohexylstannyl pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Nametricyclohexylstannyl pyrrolidine-1-carbodithioate
PubChem CID11605972
Molecular FormulaC23H41NS2Sn
Molecular Weight514.43 g/mol
Exact Mass515.17
IUPAC Nametricyclohexylstannyl pyrrolidine-1-carbodithioate
SMILESS=C(S[Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1)N1CCCC1
InChIInChI=1S/3C6H11.C5H9NS2.Sn/c3*1-2-4-6-5-3-1;7-5(8)6-3-1-2-4-6;/h3*1H,2-6H2;1-4H2,(H,7,8);/q;;;;+1/p-1
InChIKeyMCVXJUINXLGBGJ-UHFFFAOYSA-M
XLogP8.05
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.43
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tricyclohexylstannyl pyrrolidine-1-carbodithioate?
The IUPAC name of tricyclohexylstannyl pyrrolidine-1-carbodithioate (CID 11605972) is tricyclohexylstannyl pyrrolidine-1-carbodithioate.
What is the SMILES notation for tricyclohexylstannyl pyrrolidine-1-carbodithioate?
The canonical SMILES for tricyclohexylstannyl pyrrolidine-1-carbodithioate is S=C(S[Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1)N1CCCC1.
What is the InChIKey of tricyclohexylstannyl pyrrolidine-1-carbodithioate?
The InChIKey is MCVXJUINXLGBGJ-UHFFFAOYSA-M. The full InChI is InChI=1S/3C6H11.C5H9NS2.Sn/c3*1-2-4-6-5-3-1;7-5(8)6-3-1-2-4-6;/h3*1H,2-6H2;1-4H2,(H,7,8);/q;;;;+1/p-1.
What are the key properties of tricyclohexylstannyl pyrrolidine-1-carbodithioate?
tricyclohexylstannyl pyrrolidine-1-carbodithioate has a molecular weight of 514.43 g/mol, XLogP of 8.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tricyclohexylstannyl pyrrolidine-1-carbodithioate is sourced from PubChem (CID 11605972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).