hydroxy-octadec-9-enylsulfanyl-sulfanyl-sulfanylidene-λ5-phosphane

C18H37OPS3 — CID 57232077

IUPAChydroxy-octadec-9-enylsulfanyl-sulfanyl-sulfanylidene-λ5-phosphane
SMILESCCCCCCCCC=CCCCCCCCCSP(O)(=S)S
InChIInChI=1S/C18H37OPS3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-20(19,21)22/h9-10H,2-8,11-18H2,1H3,(H2,19,21,22)
InChIKeyCUEFBESSGJCSGP-UHFFFAOYSA-N
MW396.67 g/mol
LogP7.90
Rot. Bonds17

About hydroxy-octadec-9-enylsulfanyl-sulfanyl-sulfanylidene-λ5-phosphane

hydroxy-octadec-9-enylsulfanyl-sulfanyl-sulfanylidene-λ5-phosphane (PubChem CID 57232077) has the molecular formula C18H37OPS3 and a molecular weight of 396.67 g/mol. Its IUPAC name is hydroxy-octadec-9-enylsulfanyl-sulfanyl-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Namehydroxy-octadec-9-enylsulfanyl-sulfanyl-sulfanylidene-λ5-phosphane
PubChem CID57232077
Molecular FormulaC18H37OPS3
Molecular Weight396.67 g/mol
Exact Mass396.17
IUPAC Namehydroxy-octadec-9-enylsulfanyl-sulfanyl-sulfanylidene-λ5-phosphane
SMILESCCCCCCCCC=CCCCCCCCCSP(O)(=S)S
InChIInChI=1S/C18H37OPS3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-20(19,21)22/h9-10H,2-8,11-18H2,1H3,(H2,19,21,22)
InChIKeyCUEFBESSGJCSGP-UHFFFAOYSA-N
XLogP7.90
TPSA20.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.67
LogP ≤ 57.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

dihydroxy-sulfanylidene-tetradecylsulfanyl-λ5-phosphane
CID 21217456
magnesium;hydride;(Z)-octadec-9-ene
CID 173078644
nonacos-7-ene
CID 71381021
(Z)-triacont-9-ene
CID 57484178
hexacont-21-ene
CID 54293076
pentacos-9-ene
CID 25201650
(Z)-heptadec-8-ene
CID 5352243
(E)-hexadec-6-ene
CID 5352260
(Z)-docos-9-ene
CID 11690102
(E)-hexacos-10-ene
CID 22172169
(E)-nonacos-10-ene
CID 14367300
triacont-12-ene
CID 54535715

Frequently Asked Questions

What is the IUPAC name of hydroxy-octadec-9-enylsulfanyl-sulfanyl-sulfanylidene-λ5-phosphane?
The IUPAC name of hydroxy-octadec-9-enylsulfanyl-sulfanyl-sulfanylidene-λ5-phosphane (CID 57232077) is hydroxy-octadec-9-enylsulfanyl-sulfanyl-sulfanylidene-λ5-phosphane.
What is the SMILES notation for hydroxy-octadec-9-enylsulfanyl-sulfanyl-sulfanylidene-λ5-phosphane?
The canonical SMILES for hydroxy-octadec-9-enylsulfanyl-sulfanyl-sulfanylidene-λ5-phosphane is CCCCCCCCC=CCCCCCCCCSP(O)(=S)S.
What is the InChIKey of hydroxy-octadec-9-enylsulfanyl-sulfanyl-sulfanylidene-λ5-phosphane?
The InChIKey is CUEFBESSGJCSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37OPS3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-20(19,21)22/h9-10H,2-8,11-18H2,1H3,(H2,19,21,22).
What are the key properties of hydroxy-octadec-9-enylsulfanyl-sulfanyl-sulfanylidene-λ5-phosphane?
hydroxy-octadec-9-enylsulfanyl-sulfanyl-sulfanylidene-λ5-phosphane has a molecular weight of 396.67 g/mol, XLogP of 7.90, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-octadec-9-enylsulfanyl-sulfanyl-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 57232077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).