1-dihydroxyphosphinothioyloxy-3-octadec-9-enoxypropan-2-ol

C21H43O5PS — CID 72986618

IUPAC1-dihydroxyphosphinothioyloxy-3-octadec-9-enoxypropan-2-ol
SMILESCCCCCCCCC=CCCCCCCCCOCC(O)COP(O)(O)=S
InChIInChI=1S/C21H43O5PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-19-21(22)20-26-27(23,24)28/h9-10,21-22H,2-8,11-20H2,1H3,(H2,23,24,28)
InChIKeyTYNXHJZWYUFCJR-UHFFFAOYSA-N
MW438.61 g/mol
LogP5.63
Rot. Bonds21

About 1-dihydroxyphosphinothioyloxy-3-octadec-9-enoxypropan-2-ol

1-dihydroxyphosphinothioyloxy-3-octadec-9-enoxypropan-2-ol (PubChem CID 72986618) has the molecular formula C21H43O5PS and a molecular weight of 438.61 g/mol. Its IUPAC name is 1-dihydroxyphosphinothioyloxy-3-octadec-9-enoxypropan-2-ol.

Molecular Properties

Compound Name1-dihydroxyphosphinothioyloxy-3-octadec-9-enoxypropan-2-ol
PubChem CID72986618
Molecular FormulaC21H43O5PS
Molecular Weight438.61 g/mol
Exact Mass438.26
IUPAC Name1-dihydroxyphosphinothioyloxy-3-octadec-9-enoxypropan-2-ol
SMILESCCCCCCCCC=CCCCCCCCCOCC(O)COP(O)(O)=S
InChIInChI=1S/C21H43O5PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-19-21(22)20-26-27(23,24)28/h9-10,21-22H,2-8,11-20H2,1H3,(H2,23,24,28)
InChIKeyTYNXHJZWYUFCJR-UHFFFAOYSA-N
XLogP5.63
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-methoxy-3-nonadec-6-enoxypropan-2-ol
CID 91608412
2-aminoethyl [(2R)-3-[(Z)-docos-13-enoxy]-2-hydroxypropyl] hydrogen phosphate
CID 90676516
3-[(E)-octadec-11-enoxy]propane-1,2-diol
CID 50987897
(2S)-3-[(Z)-icos-9-enoxy]propane-1,2-diol
CID 101143228
3-[(E)-hexadec-7-enoxy]propane-1,2-diol
CID 10470922
2,3-dihydroxypropyl [2-hydroxy-3-[(13Z,16Z)-tetracosa-13,16-dienoxy]propyl] hydrogen phosphate
CID 165219064
2,3-dihydroxypropyl [2-hydroxy-3-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoxy]propyl] hydrogen phosphate
CID 165215305
1-(dimethylamino)-3-[(Z)-nonadec-10-enoxy]propan-2-ol
CID 89311398
dihydroxy-[(2R)-2-methoxy-3-octadecoxypropoxy]-sulfanylidene-λ5-phosphane
CID 71719457
dihydroxy-octadeca-9,12-dienoxy-sulfanylidene-λ5-phosphane
CID 76673105
[(2S)-2-hydroxy-3-[(Z)-octadec-9-enoxy]propyl] acetate
CID 100993554
(2R)-1-octadeca-9,12-dienoxyundecan-2-ol
CID 123987134

Frequently Asked Questions

What is the IUPAC name of 1-dihydroxyphosphinothioyloxy-3-octadec-9-enoxypropan-2-ol?
The IUPAC name of 1-dihydroxyphosphinothioyloxy-3-octadec-9-enoxypropan-2-ol (CID 72986618) is 1-dihydroxyphosphinothioyloxy-3-octadec-9-enoxypropan-2-ol.
What is the SMILES notation for 1-dihydroxyphosphinothioyloxy-3-octadec-9-enoxypropan-2-ol?
The canonical SMILES for 1-dihydroxyphosphinothioyloxy-3-octadec-9-enoxypropan-2-ol is CCCCCCCCC=CCCCCCCCCOCC(O)COP(O)(O)=S.
What is the InChIKey of 1-dihydroxyphosphinothioyloxy-3-octadec-9-enoxypropan-2-ol?
The InChIKey is TYNXHJZWYUFCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43O5PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-19-21(22)20-26-27(23,24)28/h9-10,21-22H,2-8,11-20H2,1H3,(H2,23,24,28).
What are the key properties of 1-dihydroxyphosphinothioyloxy-3-octadec-9-enoxypropan-2-ol?
1-dihydroxyphosphinothioyloxy-3-octadec-9-enoxypropan-2-ol has a molecular weight of 438.61 g/mol, XLogP of 5.63, 21 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dihydroxyphosphinothioyloxy-3-octadec-9-enoxypropan-2-ol is sourced from PubChem (CID 72986618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).