tert-butyl formate;ethyl acetate;bis((2S)-3-methyl-2-[(2S)-pyrrolidin-2-yl]butan-2-ol);sulfane

C27H64N2O6S4 — CID 167613151

IUPACtert-butyl formate;ethyl acetate;bis((2S)-3-methyl-2-[(2S)-pyrrolidin-2-yl]butan-2-ol);sulfane
SMILESCC(C)(C)OC=O.CC(C)[C@](C)(O)[C@@H]1CCCN1.CC(C)[C@](C)(O)[C@@H]1CCCN1.CCOC(C)=O.S.S.S.S
InChIInChI=1S/2C9H19NO.C5H10O2.C4H8O2.4H2S/c2*1-7(2)9(3,11)8-5-4-6-10-8;1-5(2,3)7-4-6;1-3-6-4(2)5;;;;/h2*7-8,10-11H,4-6H2,1-3H3;4H,1-3H3;3H2,1-2H3;4*1H2/t2*8-,9-;;;;;;/m00....../s1
InChIKeyLIVGJNVCLHLYDF-FXDODPALSA-N
MW641.09 g/mol
LogP4.27
Rot. Bonds6

About tert-butyl formate;ethyl acetate;bis((2S)-3-methyl-2-[(2S)-pyrrolidin-2-yl]butan-2-ol);sulfane

tert-butyl formate;ethyl acetate;bis((2S)-3-methyl-2-[(2S)-pyrrolidin-2-yl]butan-2-ol);sulfane (PubChem CID 167613151) has the molecular formula C27H64N2O6S4 and a molecular weight of 641.09 g/mol. Its IUPAC name is tert-butyl formate;ethyl acetate;bis((2S)-3-methyl-2-[(2S)-pyrrolidin-2-yl]butan-2-ol);sulfane.

Molecular Properties

Compound Nametert-butyl formate;ethyl acetate;bis((2S)-3-methyl-2-[(2S)-pyrrolidin-2-yl]butan-2-ol);sulfane
PubChem CID167613151
Molecular FormulaC27H64N2O6S4
Molecular Weight641.09 g/mol
Exact Mass640.36
IUPAC Nametert-butyl formate;ethyl acetate;bis((2S)-3-methyl-2-[(2S)-pyrrolidin-2-yl]butan-2-ol);sulfane
SMILESCC(C)(C)OC=O.CC(C)[C@](C)(O)[C@@H]1CCCN1.CC(C)[C@](C)(O)[C@@H]1CCCN1.CCOC(C)=O.S.S.S.S
InChIInChI=1S/2C9H19NO.C5H10O2.C4H8O2.4H2S/c2*1-7(2)9(3,11)8-5-4-6-10-8;1-5(2,3)7-4-6;1-3-6-4(2)5;;;;/h2*7-8,10-11H,4-6H2,1-3H3;4H,1-3H3;3H2,1-2H3;4*1H2/t2*8-,9-;;;;;;/m00....../s1
InChIKeyLIVGJNVCLHLYDF-FXDODPALSA-N
XLogP4.27
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.09
LogP ≤ 54.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;ethyl acetate;bis((2S)-3-methyl-2-[(2S)-pyrrolidin-2-yl]butan-2-ol);sulfane?
The IUPAC name of tert-butyl formate;ethyl acetate;bis((2S)-3-methyl-2-[(2S)-pyrrolidin-2-yl]butan-2-ol);sulfane (CID 167613151) is tert-butyl formate;ethyl acetate;bis((2S)-3-methyl-2-[(2S)-pyrrolidin-2-yl]butan-2-ol);sulfane.
What is the SMILES notation for tert-butyl formate;ethyl acetate;bis((2S)-3-methyl-2-[(2S)-pyrrolidin-2-yl]butan-2-ol);sulfane?
The canonical SMILES for tert-butyl formate;ethyl acetate;bis((2S)-3-methyl-2-[(2S)-pyrrolidin-2-yl]butan-2-ol);sulfane is CC(C)(C)OC=O.CC(C)[C@](C)(O)[C@@H]1CCCN1.CC(C)[C@](C)(O)[C@@H]1CCCN1.CCOC(C)=O.S.S.S.S.
What is the InChIKey of tert-butyl formate;ethyl acetate;bis((2S)-3-methyl-2-[(2S)-pyrrolidin-2-yl]butan-2-ol);sulfane?
The InChIKey is LIVGJNVCLHLYDF-FXDODPALSA-N. The full InChI is InChI=1S/2C9H19NO.C5H10O2.C4H8O2.4H2S/c2*1-7(2)9(3,11)8-5-4-6-10-8;1-5(2,3)7-4-6;1-3-6-4(2)5;;;;/h2*7-8,10-11H,4-6H2,1-3H3;4H,1-3H3;3H2,1-2H3;4*1H2/t2*8-,9-;;;;;;/m00....../s1.
What are the key properties of tert-butyl formate;ethyl acetate;bis((2S)-3-methyl-2-[(2S)-pyrrolidin-2-yl]butan-2-ol);sulfane?
tert-butyl formate;ethyl acetate;bis((2S)-3-methyl-2-[(2S)-pyrrolidin-2-yl]butan-2-ol);sulfane has a molecular weight of 641.09 g/mol, XLogP of 4.27, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;ethyl acetate;bis((2S)-3-methyl-2-[(2S)-pyrrolidin-2-yl]butan-2-ol);sulfane is sourced from PubChem (CID 167613151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).