CID 102267604

C40H82O4S4Sn2 — CID 102267604

IUPAC—
SMILESCCCCCCCCCCCC[S-].CCCCCCCCCCCC[S-].CCSC(CCCC(=O)[O-])C(=O)[O-].S.[CH2]CCC.[CH2]CCC.[Sn+2].[Sn+2]
InChIInChI=1S/2C12H26S.C8H14O4S.2C4H9.H2S.2Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13;1-2-13-6(8(11)12)4-3-5-7(9)10;2*1-3-4-2;;;/h2*13H,2-12H2,1H3;6H,2-5H2,1H3,(H,9,10)(H,11,12);2*1,3-4H2,2H3;1H2;;/q;;;;;;2*+2/p-4
InChIKeyBHQCODYPPWLHQF-UHFFFAOYSA-J
MW992.78 g/mol
LogP10.28
Rot. Bonds29

About CID 102267604

CID 102267604 (PubChem CID 102267604) has the molecular formula C40H82O4S4Sn2 and a molecular weight of 992.78 g/mol.

Molecular Properties

Compound NameCID 102267604
PubChem CID102267604
Molecular FormulaC40H82O4S4Sn2
Molecular Weight992.78 g/mol
Exact Mass994.31
IUPAC Name—
SMILESCCCCCCCCCCCC[S-].CCCCCCCCCCCC[S-].CCSC(CCCC(=O)[O-])C(=O)[O-].S.[CH2]CCC.[CH2]CCC.[Sn+2].[Sn+2]
InChIInChI=1S/2C12H26S.C8H14O4S.2C4H9.H2S.2Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13;1-2-13-6(8(11)12)4-3-5-7(9)10;2*1-3-4-2;;;/h2*13H,2-12H2,1H3;6H,2-5H2,1H3,(H,9,10)(H,11,12);2*1,3-4H2,2H3;1H2;;/q;;;;;;2*+2/p-4
InChIKeyBHQCODYPPWLHQF-UHFFFAOYSA-J
XLogP10.28
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds29
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500992.78
LogP ≤ 510.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 102267604?
The IUPAC name of CID 102267604 (CID 102267604) is not available.
What is the SMILES notation for CID 102267604?
The canonical SMILES for CID 102267604 is CCCCCCCCCCCC[S-].CCCCCCCCCCCC[S-].CCSC(CCCC(=O)[O-])C(=O)[O-].S.[CH2]CCC.[CH2]CCC.[Sn+2].[Sn+2].
What is the InChIKey of CID 102267604?
The InChIKey is BHQCODYPPWLHQF-UHFFFAOYSA-J. The full InChI is InChI=1S/2C12H26S.C8H14O4S.2C4H9.H2S.2Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13;1-2-13-6(8(11)12)4-3-5-7(9)10;2*1-3-4-2;;;/h2*13H,2-12H2,1H3;6H,2-5H2,1H3,(H,9,10)(H,11,12);2*1,3-4H2,2H3;1H2;;/q;;;;;;2*+2/p-4.
What are the key properties of CID 102267604?
CID 102267604 has a molecular weight of 992.78 g/mol, XLogP of 10.28, 29 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102267604 is sourced from PubChem (CID 102267604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).