1-hexylsulfanylhexane;bis(hydroxy-sulfanyl-sulfanylidene-(2,4,4-trimethylpentyl)-λ5-phosphane)

C28H64O2P2S5 — CID 89303212

IUPAC1-hexylsulfanylhexane;bis(hydroxy-sulfanyl-sulfanylidene-(2,4,4-trimethylpentyl)-λ5-phosphane)
SMILESCC(CC(C)(C)C)CP(O)(=S)S.CC(CC(C)(C)C)CP(O)(=S)S.CCCCCCSCCCCCC
InChIInChI=1S/C12H26S.2C8H19OPS2/c1-3-5-7-9-11-13-12-10-8-6-4-2;2*1-7(5-8(2,3)4)6-10(9,11)12/h3-12H2,1-2H3;2*7H,5-6H2,1-4H3,(H2,9,11,12)
InChIKeyHFKAHTGWOWOFAS-UHFFFAOYSA-N
MW655.10 g/mol
LogP11.46
Rot. Bonds16

About 1-hexylsulfanylhexane;bis(hydroxy-sulfanyl-sulfanylidene-(2,4,4-trimethylpentyl)-λ5-phosphane)

1-hexylsulfanylhexane;bis(hydroxy-sulfanyl-sulfanylidene-(2,4,4-trimethylpentyl)-λ5-phosphane) (PubChem CID 89303212) has the molecular formula C28H64O2P2S5 and a molecular weight of 655.10 g/mol. Its IUPAC name is 1-hexylsulfanylhexane;bis(hydroxy-sulfanyl-sulfanylidene-(2,4,4-trimethylpentyl)-λ5-phosphane).

Molecular Properties

Compound Name1-hexylsulfanylhexane;bis(hydroxy-sulfanyl-sulfanylidene-(2,4,4-trimethylpentyl)-λ5-phosphane)
PubChem CID89303212
Molecular FormulaC28H64O2P2S5
Molecular Weight655.10 g/mol
Exact Mass654.30
IUPAC Name1-hexylsulfanylhexane;bis(hydroxy-sulfanyl-sulfanylidene-(2,4,4-trimethylpentyl)-λ5-phosphane)
SMILESCC(CC(C)(C)C)CP(O)(=S)S.CC(CC(C)(C)C)CP(O)(=S)S.CCCCCCSCCCCCC
InChIInChI=1S/C12H26S.2C8H19OPS2/c1-3-5-7-9-11-13-12-10-8-6-4-2;2*1-7(5-8(2,3)4)6-10(9,11)12/h3-12H2,1-2H3;2*7H,5-6H2,1-4H3,(H2,9,11,12)
InChIKeyHFKAHTGWOWOFAS-UHFFFAOYSA-N
XLogP11.46
TPSA40.46 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.10
LogP ≤ 511.46
H-Bond Donors ≤ 54
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

1-hexylsulfanyl-3,5,5-trimethylhexane
CID 19076993
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
2,2,4-trimethylundecane
CID 57127021

Frequently Asked Questions

What is the IUPAC name of 1-hexylsulfanylhexane;bis(hydroxy-sulfanyl-sulfanylidene-(2,4,4-trimethylpentyl)-λ5-phosphane)?
The IUPAC name of 1-hexylsulfanylhexane;bis(hydroxy-sulfanyl-sulfanylidene-(2,4,4-trimethylpentyl)-λ5-phosphane) (CID 89303212) is 1-hexylsulfanylhexane;bis(hydroxy-sulfanyl-sulfanylidene-(2,4,4-trimethylpentyl)-λ5-phosphane).
What is the SMILES notation for 1-hexylsulfanylhexane;bis(hydroxy-sulfanyl-sulfanylidene-(2,4,4-trimethylpentyl)-λ5-phosphane)?
The canonical SMILES for 1-hexylsulfanylhexane;bis(hydroxy-sulfanyl-sulfanylidene-(2,4,4-trimethylpentyl)-λ5-phosphane) is CC(CC(C)(C)C)CP(O)(=S)S.CC(CC(C)(C)C)CP(O)(=S)S.CCCCCCSCCCCCC.
What is the InChIKey of 1-hexylsulfanylhexane;bis(hydroxy-sulfanyl-sulfanylidene-(2,4,4-trimethylpentyl)-λ5-phosphane)?
The InChIKey is HFKAHTGWOWOFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26S.2C8H19OPS2/c1-3-5-7-9-11-13-12-10-8-6-4-2;2*1-7(5-8(2,3)4)6-10(9,11)12/h3-12H2,1-2H3;2*7H,5-6H2,1-4H3,(H2,9,11,12).
What are the key properties of 1-hexylsulfanylhexane;bis(hydroxy-sulfanyl-sulfanylidene-(2,4,4-trimethylpentyl)-λ5-phosphane)?
1-hexylsulfanylhexane;bis(hydroxy-sulfanyl-sulfanylidene-(2,4,4-trimethylpentyl)-λ5-phosphane) has a molecular weight of 655.10 g/mol, XLogP of 11.46, 16 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexylsulfanylhexane;bis(hydroxy-sulfanyl-sulfanylidene-(2,4,4-trimethylpentyl)-λ5-phosphane) is sourced from PubChem (CID 89303212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).