dibutyl-bis(7-methyloctyl)stannane;3-sulfanylpropanoic acid

C29H62O2SSn — CID 174166479

IUPACdibutyl-bis(7-methyloctyl)stannane;3-sulfanylpropanoic acid
SMILESCCCC[Sn](CCCC)(CCCCCCC(C)C)CCCCCCC(C)C.O=C(O)CCS
InChIInChI=1S/2C9H19.2C4H9.C3H6O2S.Sn/c2*1-4-5-6-7-8-9(2)3;2*1-3-4-2;4-3(5)1-2-6;/h2*9H,1,4-8H2,2-3H3;2*1,3-4H2,2H3;6H,1-2H2,(H,4,5);
InChIKeyWPHNCTDPKDYTBA-UHFFFAOYSA-N
MW593.59 g/mol
LogP10.64
Rot. Bonds22

About dibutyl-bis(7-methyloctyl)stannane;3-sulfanylpropanoic acid

dibutyl-bis(7-methyloctyl)stannane;3-sulfanylpropanoic acid (PubChem CID 174166479) has the molecular formula C29H62O2SSn and a molecular weight of 593.59 g/mol. Its IUPAC name is dibutyl-bis(7-methyloctyl)stannane;3-sulfanylpropanoic acid.

Molecular Properties

Compound Namedibutyl-bis(7-methyloctyl)stannane;3-sulfanylpropanoic acid
PubChem CID174166479
Molecular FormulaC29H62O2SSn
Molecular Weight593.59 g/mol
Exact Mass594.35
IUPAC Namedibutyl-bis(7-methyloctyl)stannane;3-sulfanylpropanoic acid
SMILESCCCC[Sn](CCCC)(CCCCCCC(C)C)CCCCCCC(C)C.O=C(O)CCS
InChIInChI=1S/2C9H19.2C4H9.C3H6O2S.Sn/c2*1-4-5-6-7-8-9(2)3;2*1-3-4-2;4-3(5)1-2-6;/h2*9H,1,4-8H2,2-3H3;2*1,3-4H2,2H3;6H,1-2H2,(H,4,5);
InChIKeyWPHNCTDPKDYTBA-UHFFFAOYSA-N
XLogP10.64
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.59
LogP ≤ 510.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dibutyl-bis(7-methyloctyl)stannane;3-sulfanylpropanoic acid?
The IUPAC name of dibutyl-bis(7-methyloctyl)stannane;3-sulfanylpropanoic acid (CID 174166479) is dibutyl-bis(7-methyloctyl)stannane;3-sulfanylpropanoic acid.
What is the SMILES notation for dibutyl-bis(7-methyloctyl)stannane;3-sulfanylpropanoic acid?
The canonical SMILES for dibutyl-bis(7-methyloctyl)stannane;3-sulfanylpropanoic acid is CCCC[Sn](CCCC)(CCCCCCC(C)C)CCCCCCC(C)C.O=C(O)CCS.
What is the InChIKey of dibutyl-bis(7-methyloctyl)stannane;3-sulfanylpropanoic acid?
The InChIKey is WPHNCTDPKDYTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H19.2C4H9.C3H6O2S.Sn/c2*1-4-5-6-7-8-9(2)3;2*1-3-4-2;4-3(5)1-2-6;/h2*9H,1,4-8H2,2-3H3;2*1,3-4H2,2H3;6H,1-2H2,(H,4,5);.
What are the key properties of dibutyl-bis(7-methyloctyl)stannane;3-sulfanylpropanoic acid?
dibutyl-bis(7-methyloctyl)stannane;3-sulfanylpropanoic acid has a molecular weight of 593.59 g/mol, XLogP of 10.64, 22 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl-bis(7-methyloctyl)stannane;3-sulfanylpropanoic acid is sourced from PubChem (CID 174166479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).