bis(1,3-benzoxazol-2-ylsulfanyl)-dibutylstannane

C22H26N2O2S2Sn — CID 10554282

IUPACbis(1,3-benzoxazol-2-ylsulfanyl)-dibutylstannane
SMILESCCCC[Sn](CCCC)(Sc1nc2ccccc2o1)Sc1nc2ccccc2o1
InChIInChI=1S/2C7H5NOS.2C4H9.Sn/c2*10-7-8-5-3-1-2-4-6(5)9-7;2*1-3-4-2;/h2*1-4H,(H,8,10);2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeyPOHGWEYOFNRNOX-UHFFFAOYSA-L
MW533.31 g/mol
LogP7.90
Rot. Bonds10

About bis(1,3-benzoxazol-2-ylsulfanyl)-dibutylstannane

bis(1,3-benzoxazol-2-ylsulfanyl)-dibutylstannane (PubChem CID 10554282) has the molecular formula C22H26N2O2S2Sn and a molecular weight of 533.31 g/mol. Its IUPAC name is bis(1,3-benzoxazol-2-ylsulfanyl)-dibutylstannane.

Molecular Properties

Compound Namebis(1,3-benzoxazol-2-ylsulfanyl)-dibutylstannane
PubChem CID10554282
Molecular FormulaC22H26N2O2S2Sn
Molecular Weight533.31 g/mol
Exact Mass534.05
IUPAC Namebis(1,3-benzoxazol-2-ylsulfanyl)-dibutylstannane
SMILESCCCC[Sn](CCCC)(Sc1nc2ccccc2o1)Sc1nc2ccccc2o1
InChIInChI=1S/2C7H5NOS.2C4H9.Sn/c2*10-7-8-5-3-1-2-4-6(5)9-7;2*1-3-4-2;/h2*1-4H,(H,8,10);2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeyPOHGWEYOFNRNOX-UHFFFAOYSA-L
XLogP7.90
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.31
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

iodomethane;2-methylsulfanyl-1,3-benzoxazole
CID 69051605
2-pentyl-1,3-benzoxazole
CID 23425
6-(1,3-benzoxazol-2-ylsulfanyl)hexan-3-one
CID 104623359
1-(1,3-benzoxazol-2-ylsulfanyl)-N,N-dimethylmethanamine
CID 119085238
3-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropan-1-amine
CID 61386489
2-(1,3-benzoxazol-2-ylsulfanyl)-N-hexylacetamide
CID 51156174
2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylethanamine
CID 53211552
2-pentoxy-1,3-benzoxazole
CID 175319075
3-(1,3-benzoxazol-2-ylsulfanyl)pentan-1-amine
CID 43530609
2-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpropan-1-amine
CID 104523422
2-(3,3-dimethylbutylsulfanyl)-1,3-benzoxazole
CID 69292158
4-(1,3-benzoxazol-2-ylsulfanyl)butan-1-ol
CID 43510116

Frequently Asked Questions

What is the IUPAC name of bis(1,3-benzoxazol-2-ylsulfanyl)-dibutylstannane?
The IUPAC name of bis(1,3-benzoxazol-2-ylsulfanyl)-dibutylstannane (CID 10554282) is bis(1,3-benzoxazol-2-ylsulfanyl)-dibutylstannane.
What is the SMILES notation for bis(1,3-benzoxazol-2-ylsulfanyl)-dibutylstannane?
The canonical SMILES for bis(1,3-benzoxazol-2-ylsulfanyl)-dibutylstannane is CCCC[Sn](CCCC)(Sc1nc2ccccc2o1)Sc1nc2ccccc2o1.
What is the InChIKey of bis(1,3-benzoxazol-2-ylsulfanyl)-dibutylstannane?
The InChIKey is POHGWEYOFNRNOX-UHFFFAOYSA-L. The full InChI is InChI=1S/2C7H5NOS.2C4H9.Sn/c2*10-7-8-5-3-1-2-4-6(5)9-7;2*1-3-4-2;/h2*1-4H,(H,8,10);2*1,3-4H2,2H3;/q;;;;+2/p-2.
What are the key properties of bis(1,3-benzoxazol-2-ylsulfanyl)-dibutylstannane?
bis(1,3-benzoxazol-2-ylsulfanyl)-dibutylstannane has a molecular weight of 533.31 g/mol, XLogP of 7.90, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,3-benzoxazol-2-ylsulfanyl)-dibutylstannane is sourced from PubChem (CID 10554282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).