trihydroxy-bis(2-octylsulfanylethyl)-λ5-phosphane

C20H45O3PS2 — CID 118590950

IUPACtrihydroxy-bis(2-octylsulfanylethyl)-λ5-phosphane
SMILESCCCCCCCCSCCP(O)(O)(O)CCSCCCCCCCC
InChIInChI=1S/C20H45O3PS2/c1-3-5-7-9-11-13-17-25-19-15-24(21,22,23)16-20-26-18-14-12-10-8-6-4-2/h21-23H,3-20H2,1-2H3
InChIKeyGCHDEXNDVWDPQC-UHFFFAOYSA-N
MW428.69 g/mol
LogP6.45
Rot. Bonds20

About trihydroxy-bis(2-octylsulfanylethyl)-λ5-phosphane

trihydroxy-bis(2-octylsulfanylethyl)-λ5-phosphane (PubChem CID 118590950) has the molecular formula C20H45O3PS2 and a molecular weight of 428.69 g/mol. Its IUPAC name is trihydroxy-bis(2-octylsulfanylethyl)-λ5-phosphane.

Molecular Properties

Compound Nametrihydroxy-bis(2-octylsulfanylethyl)-λ5-phosphane
PubChem CID118590950
Molecular FormulaC20H45O3PS2
Molecular Weight428.69 g/mol
Exact Mass428.25
IUPAC Nametrihydroxy-bis(2-octylsulfanylethyl)-λ5-phosphane
SMILESCCCCCCCCSCCP(O)(O)(O)CCSCCCCCCCC
InChIInChI=1S/C20H45O3PS2/c1-3-5-7-9-11-13-17-25-19-15-24(21,22,23)16-20-26-18-14-12-10-8-6-4-2/h21-23H,3-20H2,1-2H3
InChIKeyGCHDEXNDVWDPQC-UHFFFAOYSA-N
XLogP6.45
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.69
LogP ≤ 56.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-octadecylsulfanyloctacosane
CID 87077538
1-hexylsulfanyl-8-pentylsulfanyloctane
CID 167032436
1-nonylsulfanyldodecane
CID 87077738
1-dodecylsulfanylicosane
CID 87077505
1-tetracosylsulfanyloctacosane
CID 87077758
1-hexylsulfanylicosane
CID 87077585
1-hexylsulfanyloctane
CID 15742910
1-hexylsulfanyloctadecane
CID 21424485
1-hexylsulfanyltetradecane
CID 87077491
1-tetracosylsulfanyltetracosane
CID 14647813
1-decylsulfanyldecane;hydrofluoride
CID 174965550
1-(3-hexadecylsulfanylpropylsulfanyl)hexadecane
CID 157137838

Frequently Asked Questions

What is the IUPAC name of trihydroxy-bis(2-octylsulfanylethyl)-λ5-phosphane?
The IUPAC name of trihydroxy-bis(2-octylsulfanylethyl)-λ5-phosphane (CID 118590950) is trihydroxy-bis(2-octylsulfanylethyl)-λ5-phosphane.
What is the SMILES notation for trihydroxy-bis(2-octylsulfanylethyl)-λ5-phosphane?
The canonical SMILES for trihydroxy-bis(2-octylsulfanylethyl)-λ5-phosphane is CCCCCCCCSCCP(O)(O)(O)CCSCCCCCCCC.
What is the InChIKey of trihydroxy-bis(2-octylsulfanylethyl)-λ5-phosphane?
The InChIKey is GCHDEXNDVWDPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H45O3PS2/c1-3-5-7-9-11-13-17-25-19-15-24(21,22,23)16-20-26-18-14-12-10-8-6-4-2/h21-23H,3-20H2,1-2H3.
What are the key properties of trihydroxy-bis(2-octylsulfanylethyl)-λ5-phosphane?
trihydroxy-bis(2-octylsulfanylethyl)-λ5-phosphane has a molecular weight of 428.69 g/mol, XLogP of 6.45, 20 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trihydroxy-bis(2-octylsulfanylethyl)-λ5-phosphane is sourced from PubChem (CID 118590950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).