1,3,3-tris(dimethoxyphosphinothioylsulfanyl)propan-1-ol

C9H23O7P3S6 — CID 13354510

IUPAC1,3,3-tris(dimethoxyphosphinothioylsulfanyl)propan-1-ol
SMILESCOP(=S)(OC)SC(O)CC(SP(=S)(OC)OC)SP(=S)(OC)OC
InChIInChI=1S/C9H23O7P3S6/c1-11-17(20,12-2)23-8(10)7-9(24-18(21,13-3)14-4)25-19(22,15-5)16-6/h8-10H,7H2,1-6H3
InChIKeyPUAKTJHIHGZJLJ-UHFFFAOYSA-N
MW528.60 g/mol
LogP4.77
Rot. Bonds14

About 1,3,3-tris(dimethoxyphosphinothioylsulfanyl)propan-1-ol

1,3,3-tris(dimethoxyphosphinothioylsulfanyl)propan-1-ol (PubChem CID 13354510) has the molecular formula C9H23O7P3S6 and a molecular weight of 528.60 g/mol. Its IUPAC name is 1,3,3-tris(dimethoxyphosphinothioylsulfanyl)propan-1-ol.

Molecular Properties

Compound Name1,3,3-tris(dimethoxyphosphinothioylsulfanyl)propan-1-ol
PubChem CID13354510
Molecular FormulaC9H23O7P3S6
Molecular Weight528.60 g/mol
Exact Mass527.90
IUPAC Name1,3,3-tris(dimethoxyphosphinothioylsulfanyl)propan-1-ol
SMILESCOP(=S)(OC)SC(O)CC(SP(=S)(OC)OC)SP(=S)(OC)OC
InChIInChI=1S/C9H23O7P3S6/c1-11-17(20,12-2)23-8(10)7-9(24-18(21,13-3)14-4)25-19(22,15-5)16-6/h8-10H,7H2,1-6H3
InChIKeyPUAKTJHIHGZJLJ-UHFFFAOYSA-N
XLogP4.77
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.60
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,3-tris(dimethoxyphosphinothioylsulfanyl)propan-1-ol?
The IUPAC name of 1,3,3-tris(dimethoxyphosphinothioylsulfanyl)propan-1-ol (CID 13354510) is 1,3,3-tris(dimethoxyphosphinothioylsulfanyl)propan-1-ol.
What is the SMILES notation for 1,3,3-tris(dimethoxyphosphinothioylsulfanyl)propan-1-ol?
The canonical SMILES for 1,3,3-tris(dimethoxyphosphinothioylsulfanyl)propan-1-ol is COP(=S)(OC)SC(O)CC(SP(=S)(OC)OC)SP(=S)(OC)OC.
What is the InChIKey of 1,3,3-tris(dimethoxyphosphinothioylsulfanyl)propan-1-ol?
The InChIKey is PUAKTJHIHGZJLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H23O7P3S6/c1-11-17(20,12-2)23-8(10)7-9(24-18(21,13-3)14-4)25-19(22,15-5)16-6/h8-10H,7H2,1-6H3.
What are the key properties of 1,3,3-tris(dimethoxyphosphinothioylsulfanyl)propan-1-ol?
1,3,3-tris(dimethoxyphosphinothioylsulfanyl)propan-1-ol has a molecular weight of 528.60 g/mol, XLogP of 4.77, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-tris(dimethoxyphosphinothioylsulfanyl)propan-1-ol is sourced from PubChem (CID 13354510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).