3-phenylsulfanylpropyl(propyl)phosphinic acid

C12H19O2PS — CID 175285888

IUPAC3-phenylsulfanylpropyl(propyl)phosphinic acid
SMILESCCCP(=O)(O)CCCSc1ccccc1
InChIInChI=1S/C12H19O2PS/c1-2-9-15(13,14)10-6-11-16-12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11H2,1H3,(H,13,14)
InChIKeyRNCNXLCMLWWQKH-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.85
Rot. Bonds7

About 3-phenylsulfanylpropyl(propyl)phosphinic acid

3-phenylsulfanylpropyl(propyl)phosphinic acid (PubChem CID 175285888) has the molecular formula C12H19O2PS and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-phenylsulfanylpropyl(propyl)phosphinic acid.

Molecular Properties

Compound Name3-phenylsulfanylpropyl(propyl)phosphinic acid
PubChem CID175285888
Molecular FormulaC12H19O2PS
Molecular Weight258.32 g/mol
Exact Mass258.08
IUPAC Name3-phenylsulfanylpropyl(propyl)phosphinic acid
SMILESCCCP(=O)(O)CCCSc1ccccc1
InChIInChI=1S/C12H19O2PS/c1-2-9-15(13,14)10-6-11-16-12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11H2,1H3,(H,13,14)
InChIKeyRNCNXLCMLWWQKH-UHFFFAOYSA-N
XLogP3.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.85
H-Bond Donors ≤ 51
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

2-[bis(2-phenylsulfanylethyl)phosphoryl]ethylsulfanylbenzene
CID 71359429
nickel;octylsulfanylbenzene
CID 157277722
[(6-phenylsulfanylhexylamino)-phosphonomethyl]phosphonic acid
CID 15230159
1-(4-phenylsulfanylbutyl)-3-propylurea
CID 141077267
butyl(2-phenylethyl)phosphinic acid;iron
CID 159791741
alumane;butyl(propyl)phosphinic acid
CID 174987333
dihexylphosphinic acid;hexyl(propyl)phosphinic acid
CID 122574606
11-phenylsulfanylundecanoic acid
CID 4109674
N,N-dimethyl-4-phenylsulfanylbutanamide
CID 13123143
3-[butyl(hydroxy)phosphoryl]-2-phenylpropanoic acid
CID 18472835
N-(3-phenylsulfanylpropyl)hydroxylamine
CID 90764549
4-(3-phenylpropylsulfanyl)benzoic acid
CID 22487003

Frequently Asked Questions

What is the IUPAC name of 3-phenylsulfanylpropyl(propyl)phosphinic acid?
The IUPAC name of 3-phenylsulfanylpropyl(propyl)phosphinic acid (CID 175285888) is 3-phenylsulfanylpropyl(propyl)phosphinic acid.
What is the SMILES notation for 3-phenylsulfanylpropyl(propyl)phosphinic acid?
The canonical SMILES for 3-phenylsulfanylpropyl(propyl)phosphinic acid is CCCP(=O)(O)CCCSc1ccccc1.
What is the InChIKey of 3-phenylsulfanylpropyl(propyl)phosphinic acid?
The InChIKey is RNCNXLCMLWWQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19O2PS/c1-2-9-15(13,14)10-6-11-16-12-7-4-3-5-8-12/h3-5,7-8H,2,6,9-11H2,1H3,(H,13,14).
What are the key properties of 3-phenylsulfanylpropyl(propyl)phosphinic acid?
3-phenylsulfanylpropyl(propyl)phosphinic acid has a molecular weight of 258.32 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylsulfanylpropyl(propyl)phosphinic acid is sourced from PubChem (CID 175285888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).