lithium tri(butan-2-yl)-thiophen-3-ylboranuide

C16H30BLiS — CID 135048433

IUPAClithium tri(butan-2-yl)-thiophen-3-ylboranuide
SMILESCCC(C)[B-](c1ccsc1)(C(C)CC)C(C)CC.[Li+]
InChIInChI=1S/C16H30BS.Li/c1-7-13(4)17(14(5)8-2,15(6)9-3)16-10-11-18-12-16;/h10-15H,7-9H2,1-6H3;/q-1;+1
InChIKeyYOPURDCMDQREQR-UHFFFAOYSA-N
MW272.24 g/mol
LogP2.81
Rot. Bonds7

About lithium tri(butan-2-yl)-thiophen-3-ylboranuide

lithium tri(butan-2-yl)-thiophen-3-ylboranuide (PubChem CID 135048433) has the molecular formula C16H30BLiS and a molecular weight of 272.24 g/mol. Its IUPAC name is lithium tri(butan-2-yl)-thiophen-3-ylboranuide.

Molecular Properties

Compound Namelithium tri(butan-2-yl)-thiophen-3-ylboranuide
PubChem CID135048433
Molecular FormulaC16H30BLiS
Molecular Weight272.24 g/mol
Exact Mass272.23
IUPAC Namelithium tri(butan-2-yl)-thiophen-3-ylboranuide
SMILESCCC(C)[B-](c1ccsc1)(C(C)CC)C(C)CC.[Li+]
InChIInChI=1S/C16H30BS.Li/c1-7-13(4)17(14(5)8-2,15(6)9-3)16-10-11-18-12-16;/h10-15H,7-9H2,1-6H3;/q-1;+1
InChIKeyYOPURDCMDQREQR-UHFFFAOYSA-N
XLogP2.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.24
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

sodium tetra(thiophen-3-yl)boranuide
CID 139966772
3-(2-ethylbutyl)thiophene
CID 89133993
3-butan-2-ylthiophene;3-(chloromethyl)thiophene
CID 70438640
3-methyl-1-thiophen-3-ylbutan-2-ol
CID 62605936
2-methyl-1-thiophen-3-ylbutan-1-ol
CID 65099391
3-[(4-butan-2-ylphenyl)-chloromethyl]thiophene
CID 63430034
2-methyl-3-(thiophen-3-ylmethyl)pentan-3-amine
CID 62622769
2-methyl-N-(2-thiophen-3-ylethyl)butan-1-amine
CID 61474890
3-(2-fluoropropyl)thiophene
CID 74766003
3-[(2S)-2,3-dimethylbutyl]thiophene
CID 130210876
3-(propan-2-yloxymethyl)thiophene
CID 146745191
2-(thiophen-3-ylmethyl)butan-1-ol
CID 21301482

Frequently Asked Questions

What is the IUPAC name of lithium tri(butan-2-yl)-thiophen-3-ylboranuide?
The IUPAC name of lithium tri(butan-2-yl)-thiophen-3-ylboranuide (CID 135048433) is lithium tri(butan-2-yl)-thiophen-3-ylboranuide.
What is the SMILES notation for lithium tri(butan-2-yl)-thiophen-3-ylboranuide?
The canonical SMILES for lithium tri(butan-2-yl)-thiophen-3-ylboranuide is CCC(C)[B-](c1ccsc1)(C(C)CC)C(C)CC.[Li+].
What is the InChIKey of lithium tri(butan-2-yl)-thiophen-3-ylboranuide?
The InChIKey is YOPURDCMDQREQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30BS.Li/c1-7-13(4)17(14(5)8-2,15(6)9-3)16-10-11-18-12-16;/h10-15H,7-9H2,1-6H3;/q-1;+1.
What are the key properties of lithium tri(butan-2-yl)-thiophen-3-ylboranuide?
lithium tri(butan-2-yl)-thiophen-3-ylboranuide has a molecular weight of 272.24 g/mol, XLogP of 2.81, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for lithium tri(butan-2-yl)-thiophen-3-ylboranuide is sourced from PubChem (CID 135048433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).