[bis(6-methylheptyl)-λ4-sulfanylidene]phosphinous acid

C16H35OPS — CID 138522099

IUPAC[bis(6-methylheptyl)-λ4-sulfanylidene]phosphinous acid
SMILESCC(C)CCCCCS(CCCCCC(C)C)=PO
InChIInChI=1S/C16H35OPS/c1-15(2)11-7-5-9-13-19(18-17)14-10-6-8-12-16(3)4/h15-17H,5-14H2,1-4H3
InChIKeyKMXKHGNIFHZXHA-UHFFFAOYSA-N
MW306.50 g/mol
LogP5.81
Rot. Bonds12

About [bis(6-methylheptyl)-λ4-sulfanylidene]phosphinous acid

[bis(6-methylheptyl)-λ4-sulfanylidene]phosphinous acid (PubChem CID 138522099) has the molecular formula C16H35OPS and a molecular weight of 306.50 g/mol. Its IUPAC name is [bis(6-methylheptyl)-λ4-sulfanylidene]phosphinous acid.

Molecular Properties

Compound Name[bis(6-methylheptyl)-λ4-sulfanylidene]phosphinous acid
PubChem CID138522099
Molecular FormulaC16H35OPS
Molecular Weight306.50 g/mol
Exact Mass306.21
IUPAC Name[bis(6-methylheptyl)-λ4-sulfanylidene]phosphinous acid
SMILESCC(C)CCCCCS(CCCCCC(C)C)=PO
InChIInChI=1S/C16H35OPS/c1-15(2)11-7-5-9-13-19(18-17)14-10-6-8-12-16(3)4/h15-17H,5-14H2,1-4H3
InChIKeyKMXKHGNIFHZXHA-UHFFFAOYSA-N
XLogP5.81
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.50
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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

2,9-dimethyldecane;2,11-dimethyldodecane;2,8-dimethylnonane;2,7-dimethyloctane;2,10-dimethylundecane
CID 161261647
2,22-dimethyltricosane
CID 58100191
10-methylundecane-1-sulfinate
CID 175520808
16-methylheptadecan-1-ol;titanium
CID 151630620
CID 172760633
CID 172760633
alumane;6-methylheptan-1-ol
CID 174615736
tris(2,7-dimethyloctane);ethane;methane
CID 159869544
22-methyltricosylphosphanium bromide
CID 87821946
2,34-dimethylpentatriacontan-18-amine
CID 141007495
2-methyldecane
CID 23415
2-methyltetratriacontane
CID 14275207
2-methylpentaoctacontane
CID 90745672

Frequently Asked Questions

What is the IUPAC name of [bis(6-methylheptyl)-λ4-sulfanylidene]phosphinous acid?
The IUPAC name of [bis(6-methylheptyl)-λ4-sulfanylidene]phosphinous acid (CID 138522099) is [bis(6-methylheptyl)-λ4-sulfanylidene]phosphinous acid.
What is the SMILES notation for [bis(6-methylheptyl)-λ4-sulfanylidene]phosphinous acid?
The canonical SMILES for [bis(6-methylheptyl)-λ4-sulfanylidene]phosphinous acid is CC(C)CCCCCS(CCCCCC(C)C)=PO.
What is the InChIKey of [bis(6-methylheptyl)-λ4-sulfanylidene]phosphinous acid?
The InChIKey is KMXKHGNIFHZXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35OPS/c1-15(2)11-7-5-9-13-19(18-17)14-10-6-8-12-16(3)4/h15-17H,5-14H2,1-4H3.
What are the key properties of [bis(6-methylheptyl)-λ4-sulfanylidene]phosphinous acid?
[bis(6-methylheptyl)-λ4-sulfanylidene]phosphinous acid has a molecular weight of 306.50 g/mol, XLogP of 5.81, 12 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [bis(6-methylheptyl)-λ4-sulfanylidene]phosphinous acid is sourced from PubChem (CID 138522099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).