2-butyloctylsulfanyl-dihydroxy-sulfanylidene-λ5-phosphane

C12H27O2PS2 — CID 141436934

IUPAC2-butyloctylsulfanyl-dihydroxy-sulfanylidene-λ5-phosphane
SMILESCCCCCCC(CCCC)CSP(O)(O)=S
InChIInChI=1S/C12H27O2PS2/c1-3-5-7-8-10-12(9-6-4-2)11-17-15(13,14)16/h12H,3-11H2,1-2H3,(H2,13,14,16)
InChIKeyREBLULTYPSWXRY-UHFFFAOYSA-N
MW298.45 g/mol
LogP4.71
Rot. Bonds11

About 2-butyloctylsulfanyl-dihydroxy-sulfanylidene-λ5-phosphane

2-butyloctylsulfanyl-dihydroxy-sulfanylidene-λ5-phosphane (PubChem CID 141436934) has the molecular formula C12H27O2PS2 and a molecular weight of 298.45 g/mol. Its IUPAC name is 2-butyloctylsulfanyl-dihydroxy-sulfanylidene-λ5-phosphane.

Molecular Properties

Compound Name2-butyloctylsulfanyl-dihydroxy-sulfanylidene-λ5-phosphane
PubChem CID141436934
Molecular FormulaC12H27O2PS2
Molecular Weight298.45 g/mol
Exact Mass298.12
IUPAC Name2-butyloctylsulfanyl-dihydroxy-sulfanylidene-λ5-phosphane
SMILESCCCCCCC(CCCC)CSP(O)(O)=S
InChIInChI=1S/C12H27O2PS2/c1-3-5-7-8-10-12(9-6-4-2)11-17-15(13,14)16/h12H,3-11H2,1-2H3,(H2,13,14,16)
InChIKeyREBLULTYPSWXRY-UHFFFAOYSA-N
XLogP4.71
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

dihydroxy-octylsulfanyl-sulfanylidene-λ5-phosphane;2-ethylhexoxy-(2-ethylhexylsulfanyl)-hydroxy-sulfanylidene-λ5-phosphane
CID 87604085
dihydroxy-sulfanylidene-tetradecylsulfanyl-λ5-phosphane
CID 21217456
13-butyldotriacontane
CID 91613083
14-butylheptatriacontane
CID 91361474
16-butylhentriacontane
CID 91509035
6-butylhenicosane
CID 91802566
4-(methylsulfanylmethyl)decane
CID 167202079
11-pentylheptacosane
CID 91575569
7-pentylheptadecane
CID 528528
15-pentylheptatriacontane
CID 91048198
7-pentylnonadecane
CID 59903423
8-heptyloctadecane
CID 173205504

Frequently Asked Questions

What is the IUPAC name of 2-butyloctylsulfanyl-dihydroxy-sulfanylidene-λ5-phosphane?
The IUPAC name of 2-butyloctylsulfanyl-dihydroxy-sulfanylidene-λ5-phosphane (CID 141436934) is 2-butyloctylsulfanyl-dihydroxy-sulfanylidene-λ5-phosphane.
What is the SMILES notation for 2-butyloctylsulfanyl-dihydroxy-sulfanylidene-λ5-phosphane?
The canonical SMILES for 2-butyloctylsulfanyl-dihydroxy-sulfanylidene-λ5-phosphane is CCCCCCC(CCCC)CSP(O)(O)=S.
What is the InChIKey of 2-butyloctylsulfanyl-dihydroxy-sulfanylidene-λ5-phosphane?
The InChIKey is REBLULTYPSWXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27O2PS2/c1-3-5-7-8-10-12(9-6-4-2)11-17-15(13,14)16/h12H,3-11H2,1-2H3,(H2,13,14,16).
What are the key properties of 2-butyloctylsulfanyl-dihydroxy-sulfanylidene-λ5-phosphane?
2-butyloctylsulfanyl-dihydroxy-sulfanylidene-λ5-phosphane has a molecular weight of 298.45 g/mol, XLogP of 4.71, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyloctylsulfanyl-dihydroxy-sulfanylidene-λ5-phosphane is sourced from PubChem (CID 141436934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).