CID 54607094

C16H35O2PS2Sn — CID 54607094

IUPAC—
SMILESCCCCC(CC)COP(=S)(S)OCC(CC)CCCC.[Sn]
InChIInChI=1S/C16H35O2PS2.Sn/c1-5-9-11-15(7-3)13-17-19(20,21)18-14-16(8-4)12-10-6-2;/h15-16H,5-14H2,1-4H3,(H,20,21);
InChIKeyCABBZQMVEMTDDM-UHFFFAOYSA-N
MW473.27 g/mol
LogP6.23
Rot. Bonds14

About CID 54607094

CID 54607094 (PubChem CID 54607094) has the molecular formula C16H35O2PS2Sn and a molecular weight of 473.27 g/mol.

Molecular Properties

Compound NameCID 54607094
PubChem CID54607094
Molecular FormulaC16H35O2PS2Sn
Molecular Weight473.27 g/mol
Exact Mass474.08
IUPAC Name—
SMILESCCCCC(CC)COP(=S)(S)OCC(CC)CCCC.[Sn]
InChIInChI=1S/C16H35O2PS2.Sn/c1-5-9-11-15(7-3)13-17-19(20,21)18-14-16(8-4)12-10-6-2;/h15-16H,5-14H2,1-4H3,(H,20,21);
InChIKeyCABBZQMVEMTDDM-UHFFFAOYSA-N
XLogP6.23
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.27
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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hexakis(bis(2-ethylhexoxy)-sulfanylidene-sulfido-λ5-phosphane);molybdenum
CID 22134484
tetrakis(bis(2-ethylhexoxy)-sulfanylidene-sulfido-lambda5-phosphane);molybdenum(4+)
CID 14251929
hexakis(bis(2-ethylhexoxy)-sulfanylidene-sulfido-λ5-phosphane);molybdenum;sulfur monoxide
CID 173290359
bis[bis(2-ethylhexoxy)phosphinothioylsulfanyl]stibanylsulfanyl-bis(2-ethylhexoxy)-sulfanylidene-λ5-phosphane
CID 164511717
3-[[2-ethylhexoxy(methyl)phosphoryl]oxymethyl]heptane
CID 566100
3-[[disulfanyl(2-ethylhexoxy)phosphoryl]oxymethyl]heptane
CID 173420087
2-ethylhexoxy-(2-ethylhexylsulfanyl)-hydroxy-sulfanylidene-λ5-phosphane
CID 22062721
bis(2-methylheptoxy)-sulfanyl-sulfanylidene-λ5-phosphane
CID 22164564
(3R)-3-[[(2R)-2-ethylhexoxy]methyl]heptane
CID 91827254
bis(2-ethylhexyl) phosphate;cobalt
CID 174438001
tris(bis(2-ethylhexyl) phosphate);lanthanum(3+)
CID 18461867

Frequently Asked Questions

What is the IUPAC name of CID 54607094?
The IUPAC name of CID 54607094 (CID 54607094) is not available.
What is the SMILES notation for CID 54607094?
The canonical SMILES for CID 54607094 is CCCCC(CC)COP(=S)(S)OCC(CC)CCCC.[Sn].
What is the InChIKey of CID 54607094?
The InChIKey is CABBZQMVEMTDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35O2PS2.Sn/c1-5-9-11-15(7-3)13-17-19(20,21)18-14-16(8-4)12-10-6-2;/h15-16H,5-14H2,1-4H3,(H,20,21);.
What are the key properties of CID 54607094?
CID 54607094 has a molecular weight of 473.27 g/mol, XLogP of 6.23, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 54607094 is sourced from PubChem (CID 54607094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).