4-[phenyl(thiocyanato)methyl]sulfanylpentanoic acid

C13H15NO2S2 — CID 141057679

IUPAC4-[phenyl(thiocyanato)methyl]sulfanylpentanoic acid
SMILESCC(CCC(=O)O)SC(SC#N)c1ccccc1
InChIInChI=1S/C13H15NO2S2/c1-10(7-8-12(15)16)18-13(17-9-14)11-5-3-2-4-6-11/h2-6,10,13H,7-8H2,1H3,(H,15,16)
InChIKeyKWGLXCLGNMZAKC-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.89
Rot. Bonds7

About 4-[phenyl(thiocyanato)methyl]sulfanylpentanoic acid

4-[phenyl(thiocyanato)methyl]sulfanylpentanoic acid (PubChem CID 141057679) has the molecular formula C13H15NO2S2 and a molecular weight of 281.40 g/mol. Its IUPAC name is 4-[phenyl(thiocyanato)methyl]sulfanylpentanoic acid.

Molecular Properties

Compound Name4-[phenyl(thiocyanato)methyl]sulfanylpentanoic acid
PubChem CID141057679
Molecular FormulaC13H15NO2S2
Molecular Weight281.40 g/mol
Exact Mass281.05
IUPAC Name4-[phenyl(thiocyanato)methyl]sulfanylpentanoic acid
SMILESCC(CCC(=O)O)SC(SC#N)c1ccccc1
InChIInChI=1S/C13H15NO2S2/c1-10(7-8-12(15)16)18-13(17-9-14)11-5-3-2-4-6-11/h2-6,10,13H,7-8H2,1H3,(H,15,16)
InChIKeyKWGLXCLGNMZAKC-UHFFFAOYSA-N
XLogP3.89
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-(benzenecarbonothioylsulfanyl)pentanoic acid
CID 150724433
(4S)-4-methyl-5-phenylsulfanylpentanoic acid
CID 154527066
4-cyano-5-oxo-5-phenylpentanoic acid
CID 67944046
(4R)-4-phenylselanylpentanoic acid
CID 101249625
4-[[(2S)-2-phenylpropanoyl]amino]pentanoic acid
CID 120689373
bis(4-phenyl-4-sulfanylbutanoic acid);propane-1,2-diol
CID 87494521
(4R)-4-methylsulfanylpentanoic acid
CID 94375114
4-(butan-2-ylamino)-4-phenylbutanoic acid
CID 79694517
4-[[(1S)-2-hydroxy-1-phenylethyl]amino]pentanoic acid
CID 107862309
4-phenyl-4-[[(2S)-2-phenylpropanoyl]amino]butanoic acid
CID 120686337
2-(2-cyano-1-phenylethyl)sulfanylpropanoic acid
CID 135365062
4-(4-oxo-1-phenylpentyl)benzonitrile
CID 162418446

Frequently Asked Questions

What is the IUPAC name of 4-[phenyl(thiocyanato)methyl]sulfanylpentanoic acid?
The IUPAC name of 4-[phenyl(thiocyanato)methyl]sulfanylpentanoic acid (CID 141057679) is 4-[phenyl(thiocyanato)methyl]sulfanylpentanoic acid.
What is the SMILES notation for 4-[phenyl(thiocyanato)methyl]sulfanylpentanoic acid?
The canonical SMILES for 4-[phenyl(thiocyanato)methyl]sulfanylpentanoic acid is CC(CCC(=O)O)SC(SC#N)c1ccccc1.
What is the InChIKey of 4-[phenyl(thiocyanato)methyl]sulfanylpentanoic acid?
The InChIKey is KWGLXCLGNMZAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S2/c1-10(7-8-12(15)16)18-13(17-9-14)11-5-3-2-4-6-11/h2-6,10,13H,7-8H2,1H3,(H,15,16).
What are the key properties of 4-[phenyl(thiocyanato)methyl]sulfanylpentanoic acid?
4-[phenyl(thiocyanato)methyl]sulfanylpentanoic acid has a molecular weight of 281.40 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[phenyl(thiocyanato)methyl]sulfanylpentanoic acid is sourced from PubChem (CID 141057679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).