calcium bis(dihexoxy-sulfanylidene-sulfido-λ5-phosphane)

C24H52CaO4P2S4 — CID 87237721

IUPACcalcium bis(dihexoxy-sulfanylidene-sulfido-λ5-phosphane)
SMILESCCCCCCOP(=S)([S-])OCCCCCC.CCCCCCOP(=S)([S-])OCCCCCC.[Ca+2]
InChIInChI=1S/2C12H27O2PS2.Ca/c2*1-3-5-7-9-11-13-15(16,17)14-12-10-8-6-4-2;/h2*3-12H2,1-2H3,(H,16,17);/q;;+2/p-2
InChIKeySHHFZBVAGAYSTP-UHFFFAOYSA-L
MW634.97 g/mol
LogP9.52
Rot. Bonds24

About calcium bis(dihexoxy-sulfanylidene-sulfido-λ5-phosphane)

calcium bis(dihexoxy-sulfanylidene-sulfido-λ5-phosphane) (PubChem CID 87237721) has the molecular formula C24H52CaO4P2S4 and a molecular weight of 634.97 g/mol. Its IUPAC name is calcium bis(dihexoxy-sulfanylidene-sulfido-λ5-phosphane).

Molecular Properties

Compound Namecalcium bis(dihexoxy-sulfanylidene-sulfido-λ5-phosphane)
PubChem CID87237721
Molecular FormulaC24H52CaO4P2S4
Molecular Weight634.97 g/mol
Exact Mass634.18
IUPAC Namecalcium bis(dihexoxy-sulfanylidene-sulfido-λ5-phosphane)
SMILESCCCCCCOP(=S)([S-])OCCCCCC.CCCCCCOP(=S)([S-])OCCCCCC.[Ca+2]
InChIInChI=1S/2C12H27O2PS2.Ca/c2*1-3-5-7-9-11-13-15(16,17)14-12-10-8-6-4-2;/h2*3-12H2,1-2H3,(H,16,17);/q;;+2/p-2
InChIKeySHHFZBVAGAYSTP-UHFFFAOYSA-L
XLogP9.52
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.97
LogP ≤ 59.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

hexoxy-octoxy-sulfanylidene-sulfido-λ5-phosphane
CID 168851280
hexakis(didecoxy-sulfanylidene-sulfido-λ5-phosphane);molybdenum;sulfur monoxide
CID 173026472
tetrakis(dioctoxy-sulfanylidene-sulfido-λ5-phosphane);molybdenum(4+)
CID 174201845
potassium dihexoxy-sulfanylidene-sulfido-lambda5-phosphane
CID 18679
tetrakis(dihexoxy-sulfanylidene-sulfido-λ5-phosphane);oxomolybdenum(4+)
CID 22360040
di(nonoxy)-sulfanyl-sulfanylidene-λ5-phosphane
CID 3816158
dodecoxy-bis(sulfanyl)-sulfanylidene-λ5-phosphane
CID 21217451
octadecoxy-bis(sulfanyl)-sulfanylidene-λ5-phosphane
CID 21217594
CID 158562006
CID 158562006
azane;tripentoxy(sulfanylidene)-λ5-phosphane
CID 88758051
(dihexadecoxyphosphinothioyldisulfanyl)-dihexadecoxy-sulfanylidene-λ5-phosphane
CID 12599758
butoxy-octoxy-sulfanyl-sulfanylidene-λ5-phosphane;zinc
CID 174854596

Frequently Asked Questions

What is the IUPAC name of calcium bis(dihexoxy-sulfanylidene-sulfido-λ5-phosphane)?
The IUPAC name of calcium bis(dihexoxy-sulfanylidene-sulfido-λ5-phosphane) (CID 87237721) is calcium bis(dihexoxy-sulfanylidene-sulfido-λ5-phosphane).
What is the SMILES notation for calcium bis(dihexoxy-sulfanylidene-sulfido-λ5-phosphane)?
The canonical SMILES for calcium bis(dihexoxy-sulfanylidene-sulfido-λ5-phosphane) is CCCCCCOP(=S)([S-])OCCCCCC.CCCCCCOP(=S)([S-])OCCCCCC.[Ca+2].
What is the InChIKey of calcium bis(dihexoxy-sulfanylidene-sulfido-λ5-phosphane)?
The InChIKey is SHHFZBVAGAYSTP-UHFFFAOYSA-L. The full InChI is InChI=1S/2C12H27O2PS2.Ca/c2*1-3-5-7-9-11-13-15(16,17)14-12-10-8-6-4-2;/h2*3-12H2,1-2H3,(H,16,17);/q;;+2/p-2.
What are the key properties of calcium bis(dihexoxy-sulfanylidene-sulfido-λ5-phosphane)?
calcium bis(dihexoxy-sulfanylidene-sulfido-λ5-phosphane) has a molecular weight of 634.97 g/mol, XLogP of 9.52, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis(dihexoxy-sulfanylidene-sulfido-λ5-phosphane) is sourced from PubChem (CID 87237721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).