1-[ethylsulfanyl(phenyl)phosphoryl]butan-1-ol

C12H19O2PS — CID 13048789

IUPAC1-[ethylsulfanyl(phenyl)phosphoryl]butan-1-ol
SMILESCCCC(O)P(=O)(SCC)c1ccccc1
InChIInChI=1S/C12H19O2PS/c1-3-8-12(13)15(14,16-4-2)11-9-6-5-7-10-11/h5-7,9-10,12-13H,3-4,8H2,1-2H3
InChIKeyIZBPUDMONFWVBE-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.46
Rot. Bonds6

About 1-[ethylsulfanyl(phenyl)phosphoryl]butan-1-ol

1-[ethylsulfanyl(phenyl)phosphoryl]butan-1-ol (PubChem CID 13048789) has the molecular formula C12H19O2PS and a molecular weight of 258.32 g/mol. Its IUPAC name is 1-[ethylsulfanyl(phenyl)phosphoryl]butan-1-ol.

Molecular Properties

Compound Name1-[ethylsulfanyl(phenyl)phosphoryl]butan-1-ol
PubChem CID13048789
Molecular FormulaC12H19O2PS
Molecular Weight258.32 g/mol
Exact Mass258.08
IUPAC Name1-[ethylsulfanyl(phenyl)phosphoryl]butan-1-ol
SMILESCCCC(O)P(=O)(SCC)c1ccccc1
InChIInChI=1S/C12H19O2PS/c1-3-8-12(13)15(14,16-4-2)11-9-6-5-7-10-11/h5-7,9-10,12-13H,3-4,8H2,1-2H3
InChIKeyIZBPUDMONFWVBE-UHFFFAOYSA-N
XLogP3.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[ethylsulfanyl(phenyl)phosphoryl]-2-phenyldiazenylacetate
CID 3392640
bis(diphenylphosphinic acid);4-methyloctane-3,5-diol
CID 90418398
N-benzyl-N-(1-diphenylphosphorylbutyl)hydroxylamine
CID 175479837
[(1S)-1-diphenylphosphorylbutyl]-ethyl-diphenylphosphanium
CID 98526281
ethyl-ethylsulfanyl-phenyl-selanylidene-λ5-phosphane
CID 23415888
hydroxy-(2-methylpentylsulfanyl)-phenyl-sulfanylidene-λ5-phosphane;hydrochloride
CID 70475446
2-[phenyl(propylsulfanyl)phosphoryl]propan-2-ol
CID 13048791
(2S)-2-[(R)-hydroxy(phenyl)methyl]-1-phenylpentan-1-one
CID 14448660
2-(1-diphenylphosphorylbutyl)propanedinitrile
CID 71423566
1-(2-ethylphenyl)-2-propylpentan-1-one
CID 146006581
2-diphenylphosphorylethyl-hydroxy-diphenylphosphanium
CID 139127496
1-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-(methylamino)pentan-1-one
CID 76974159

Frequently Asked Questions

What is the IUPAC name of 1-[ethylsulfanyl(phenyl)phosphoryl]butan-1-ol?
The IUPAC name of 1-[ethylsulfanyl(phenyl)phosphoryl]butan-1-ol (CID 13048789) is 1-[ethylsulfanyl(phenyl)phosphoryl]butan-1-ol.
What is the SMILES notation for 1-[ethylsulfanyl(phenyl)phosphoryl]butan-1-ol?
The canonical SMILES for 1-[ethylsulfanyl(phenyl)phosphoryl]butan-1-ol is CCCC(O)P(=O)(SCC)c1ccccc1.
What is the InChIKey of 1-[ethylsulfanyl(phenyl)phosphoryl]butan-1-ol?
The InChIKey is IZBPUDMONFWVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19O2PS/c1-3-8-12(13)15(14,16-4-2)11-9-6-5-7-10-11/h5-7,9-10,12-13H,3-4,8H2,1-2H3.
What are the key properties of 1-[ethylsulfanyl(phenyl)phosphoryl]butan-1-ol?
1-[ethylsulfanyl(phenyl)phosphoryl]butan-1-ol has a molecular weight of 258.32 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[ethylsulfanyl(phenyl)phosphoryl]butan-1-ol is sourced from PubChem (CID 13048789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).