5-isothiocyanatohexanoic acid

C7H11NO2S — CID 87482879

IUPAC5-isothiocyanatohexanoic acid
SMILESCC(CCCC(=O)O)N=C=S
InChIInChI=1S/C7H11NO2S/c1-6(8-5-11)3-2-4-7(9)10/h6H,2-4H2,1H3,(H,9,10)
InChIKeyHCVHOWVTFWEVFT-UHFFFAOYSA-N
MW173.24 g/mol
LogP1.73
Rot. Bonds5

About 5-isothiocyanatohexanoic acid

5-isothiocyanatohexanoic acid (PubChem CID 87482879) has the molecular formula C7H11NO2S and a molecular weight of 173.24 g/mol. Its IUPAC name is 5-isothiocyanatohexanoic acid.

Molecular Properties

Compound Name5-isothiocyanatohexanoic acid
PubChem CID87482879
Molecular FormulaC7H11NO2S
Molecular Weight173.24 g/mol
Exact Mass173.05
IUPAC Name5-isothiocyanatohexanoic acid
SMILESCC(CCCC(=O)O)N=C=S
InChIInChI=1S/C7H11NO2S/c1-6(8-5-11)3-2-4-7(9)10/h6H,2-4H2,1H3,(H,9,10)
InChIKeyHCVHOWVTFWEVFT-UHFFFAOYSA-N
XLogP1.73
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.24
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

11-isocyanatododecanoic acid
CID 21452299
10-isocyanatoundecanoic acid;hydrochloride
CID 88827021
5-chlorohexanoic acid
CID 18541668
5,5-dihydroxypentanoic acid
CID 57194054
ethane-1,1-diol;hexanedioic acid
CID 160553867
4-(iminomethylideneamino)-N,N-dimethylpentan-1-amine;octadecanoic acid
CID 174947314
(2S)-2-isothiocyanatopropanoic acid
CID 95479570
hexanedioic acid;hexane-2,5-diol
CID 160536258
5-methylhexanoic acid;4-methylpentan-1-ol
CID 87646285
5-methyl-7-oxodecanoic acid
CID 174954178
5-[(2-aminoacetyl)amino]hexanoic acid
CID 82846044
16-methylheptadecanoic acid
CID 87200881

Frequently Asked Questions

What is the IUPAC name of 5-isothiocyanatohexanoic acid?
The IUPAC name of 5-isothiocyanatohexanoic acid (CID 87482879) is 5-isothiocyanatohexanoic acid.
What is the SMILES notation for 5-isothiocyanatohexanoic acid?
The canonical SMILES for 5-isothiocyanatohexanoic acid is CC(CCCC(=O)O)N=C=S.
What is the InChIKey of 5-isothiocyanatohexanoic acid?
The InChIKey is HCVHOWVTFWEVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2S/c1-6(8-5-11)3-2-4-7(9)10/h6H,2-4H2,1H3,(H,9,10).
What are the key properties of 5-isothiocyanatohexanoic acid?
5-isothiocyanatohexanoic acid has a molecular weight of 173.24 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isothiocyanatohexanoic acid is sourced from PubChem (CID 87482879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).