pyrrolidine-1-carbodithioate;tricyclohexylstannanylium

C23H41NS2Sn — CID 15976669

IUPACpyrrolidine-1-carbodithioate;tricyclohexylstannanylium
SMILESC1CCC([Sn+](C2CCCCC2)C2CCCCC2)CC1.S=C([S-])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
LogP7.40
Rot. Bonds3

About pyrrolidine-1-carbodithioate;tricyclohexylstannanylium

pyrrolidine-1-carbodithioate;tricyclohexylstannanylium (PubChem CID 15976669) has the molecular formula C23H41NS2Sn and a molecular weight of 514.43 g/mol. Its IUPAC name is pyrrolidine-1-carbodithioate;tricyclohexylstannanylium.

Molecular Properties

Compound Namepyrrolidine-1-carbodithioate;tricyclohexylstannanylium
PubChem CID15976669
Molecular FormulaC23H41NS2Sn
Molecular Weight514.43 g/mol
Exact Mass515.17
IUPAC Namepyrrolidine-1-carbodithioate;tricyclohexylstannanylium
SMILESC1CCC([Sn+](C2CCCCC2)C2CCCCC2)CC1.S=C([S-])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
XLogP7.40
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.43
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pyrrolidine-1-carbodithioate;tricyclohexylstannanylium?
The IUPAC name of pyrrolidine-1-carbodithioate;tricyclohexylstannanylium (CID 15976669) is pyrrolidine-1-carbodithioate;tricyclohexylstannanylium.
What is the SMILES notation for pyrrolidine-1-carbodithioate;tricyclohexylstannanylium?
The canonical SMILES for pyrrolidine-1-carbodithioate;tricyclohexylstannanylium is C1CCC([Sn+](C2CCCCC2)C2CCCCC2)CC1.S=C([S-])N1CCCC1.
What is the InChIKey of pyrrolidine-1-carbodithioate;tricyclohexylstannanylium?
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 pyrrolidine-1-carbodithioate;tricyclohexylstannanylium?
pyrrolidine-1-carbodithioate;tricyclohexylstannanylium has a molecular weight of 514.43 g/mol, XLogP of 7.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidine-1-carbodithioate;tricyclohexylstannanylium is sourced from PubChem (CID 15976669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).