sodium bis(3-methylphenoxy)-sulfanylidene-sulfido-λ5-phosphane

C14H14NaO2PS2 — CID 88813408

IUPACsodium bis(3-methylphenoxy)-sulfanylidene-sulfido-λ5-phosphane
SMILESCc1cccc(OP(=S)([S-])Oc2cccc(C)c2)c1.[Na+]
InChIInChI=1S/C14H15O2PS2.Na/c1-11-5-3-7-13(9-11)15-17(18,19)16-14-8-4-6-12(2)10-14;/h3-10H,1-2H3,(H,18,19);/q;+1/p-1
InChIKeyXYOKSHXDKVNUCJ-UHFFFAOYSA-M
MW332.36 g/mol
LogP1.54
Rot. Bonds4

About sodium bis(3-methylphenoxy)-sulfanylidene-sulfido-λ5-phosphane

sodium bis(3-methylphenoxy)-sulfanylidene-sulfido-λ5-phosphane (PubChem CID 88813408) has the molecular formula C14H14NaO2PS2 and a molecular weight of 332.36 g/mol. Its IUPAC name is sodium bis(3-methylphenoxy)-sulfanylidene-sulfido-λ5-phosphane.

Molecular Properties

Compound Namesodium bis(3-methylphenoxy)-sulfanylidene-sulfido-λ5-phosphane
PubChem CID88813408
Molecular FormulaC14H14NaO2PS2
Molecular Weight332.36 g/mol
Exact Mass332.01
IUPAC Namesodium bis(3-methylphenoxy)-sulfanylidene-sulfido-λ5-phosphane
SMILESCc1cccc(OP(=S)([S-])Oc2cccc(C)c2)c1.[Na+]
InChIInChI=1S/C14H15O2PS2.Na/c1-11-5-3-7-13(9-11)15-17(18,19)16-14-8-4-6-12(2)10-14;/h3-10H,1-2H3,(H,18,19);/q;+1/p-1
InChIKeyXYOKSHXDKVNUCJ-UHFFFAOYSA-M
XLogP1.54
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-methylphenoxy)-diphenoxy-sulfanylidene-λ5-phosphane
CID 89083431
hydroxy-methyl-(3-methylphenoxy)-sulfanylidene-λ5-phosphane
CID 21154482
1-dimethylphosphoryloxy-3-methylbenzene
CID 23081729
azane;bis(3-methylphenyl) hydrogen phosphate
CID 2843505
ethane;methyl-methylimino-bis(3-methylphenoxy)-λ5-phosphane
CID 91278788
bis(3-methylphenyl) (4-methylphenyl) phosphate;(3-methylphenyl) bis(4-methylphenyl) phosphate;tris(3-methylphenyl) phosphate;tris(4-methylphenyl) phosphate
CID 44630431
methyl (3-methylphenyl) phenyl phosphate
CID 21410402
2-(3-methylphenoxy)oxirane
CID 89025102
(4-bromophenyl) bis(3-methylphenyl) phosphate
CID 6426555
bis(4-chlorophenyl) (3-methylphenyl) phosphate
CID 6426541
1-bis(3-methylphenoxy)phosphorylpropan-2-one
CID 176899412
1-methyl-3-phenoxybenzene;hydrochloride
CID 175116002

Frequently Asked Questions

What is the IUPAC name of sodium bis(3-methylphenoxy)-sulfanylidene-sulfido-λ5-phosphane?
The IUPAC name of sodium bis(3-methylphenoxy)-sulfanylidene-sulfido-λ5-phosphane (CID 88813408) is sodium bis(3-methylphenoxy)-sulfanylidene-sulfido-λ5-phosphane.
What is the SMILES notation for sodium bis(3-methylphenoxy)-sulfanylidene-sulfido-λ5-phosphane?
The canonical SMILES for sodium bis(3-methylphenoxy)-sulfanylidene-sulfido-λ5-phosphane is Cc1cccc(OP(=S)([S-])Oc2cccc(C)c2)c1.[Na+].
What is the InChIKey of sodium bis(3-methylphenoxy)-sulfanylidene-sulfido-λ5-phosphane?
The InChIKey is XYOKSHXDKVNUCJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H15O2PS2.Na/c1-11-5-3-7-13(9-11)15-17(18,19)16-14-8-4-6-12(2)10-14;/h3-10H,1-2H3,(H,18,19);/q;+1/p-1.
What are the key properties of sodium bis(3-methylphenoxy)-sulfanylidene-sulfido-λ5-phosphane?
sodium bis(3-methylphenoxy)-sulfanylidene-sulfido-λ5-phosphane has a molecular weight of 332.36 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium bis(3-methylphenoxy)-sulfanylidene-sulfido-λ5-phosphane is sourced from PubChem (CID 88813408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).