hexoxy(hexylsulfanyl)phosphinothious acid

C12H27OPS2 — CID 87318510

IUPAChexoxy(hexylsulfanyl)phosphinothious acid
SMILESCCCCCCOP(S)SCCCCCC
InChIInChI=1S/C12H27OPS2/c1-3-5-7-9-11-13-14(15)16-12-10-8-6-4-2/h15H,3-12H2,1-2H3
InChIKeyRIQTXDQIXCIFIY-UHFFFAOYSA-N
MW282.45 g/mol
LogP6.05
Rot. Bonds12

About hexoxy(hexylsulfanyl)phosphinothious acid

hexoxy(hexylsulfanyl)phosphinothious acid (PubChem CID 87318510) has the molecular formula C12H27OPS2 and a molecular weight of 282.45 g/mol. Its IUPAC name is hexoxy(hexylsulfanyl)phosphinothious acid.

Molecular Properties

Compound Namehexoxy(hexylsulfanyl)phosphinothious acid
PubChem CID87318510
Molecular FormulaC12H27OPS2
Molecular Weight282.45 g/mol
Exact Mass282.12
IUPAC Namehexoxy(hexylsulfanyl)phosphinothious acid
SMILESCCCCCCOP(S)SCCCCCC
InChIInChI=1S/C12H27OPS2/c1-3-5-7-9-11-13-14(15)16-12-10-8-6-4-2/h15H,3-12H2,1-2H3
InChIKeyRIQTXDQIXCIFIY-UHFFFAOYSA-N
XLogP6.05
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.45
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hexoxy-bis(hexylsulfanyl)phosphane
CID 87318864
diheptoxy(heptylsulfanyl)phosphane
CID 54315331
decoxy(octoxy)phosphinothious acid
CID 54152589
diethyl(hexoxy)phosphane
CID 87283104
triheptadecyl phosphite
CID 23435031
dibutoxy(butylsulfanyl)phosphane
CID 19799721
dodecyl 13-didodecoxyphosphanylsulfanyltridecanoate
CID 101318190
dichloro(heptylsulfanyl)phosphane
CID 23280615
pentyl dihydrogen phosphite;zinc
CID 88839337
disodium;hexyl phosphite
CID 139691830
chloro(didodecoxy)phosphane
CID 54405346
didecyl hydrogen phosphite
CID 14151265

Frequently Asked Questions

What is the IUPAC name of hexoxy(hexylsulfanyl)phosphinothious acid?
The IUPAC name of hexoxy(hexylsulfanyl)phosphinothious acid (CID 87318510) is hexoxy(hexylsulfanyl)phosphinothious acid.
What is the SMILES notation for hexoxy(hexylsulfanyl)phosphinothious acid?
The canonical SMILES for hexoxy(hexylsulfanyl)phosphinothious acid is CCCCCCOP(S)SCCCCCC.
What is the InChIKey of hexoxy(hexylsulfanyl)phosphinothious acid?
The InChIKey is RIQTXDQIXCIFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27OPS2/c1-3-5-7-9-11-13-14(15)16-12-10-8-6-4-2/h15H,3-12H2,1-2H3.
What are the key properties of hexoxy(hexylsulfanyl)phosphinothious acid?
hexoxy(hexylsulfanyl)phosphinothious acid has a molecular weight of 282.45 g/mol, XLogP of 6.05, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexoxy(hexylsulfanyl)phosphinothious acid is sourced from PubChem (CID 87318510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).