9-pyridin-4-ylsulfanylnonanoic acid

C14H21NO2S — CID 139664242

IUPAC9-pyridin-4-ylsulfanylnonanoic acid
SMILESO=C(O)CCCCCCCCSc1ccncc1
InChIInChI=1S/C14H21NO2S/c16-14(17)7-5-3-1-2-4-6-12-18-13-8-10-15-11-9-13/h8-11H,1-7,12H2,(H,16,17)
InChIKeyXETOHAWQLZZPCL-UHFFFAOYSA-N
MW267.39 g/mol
LogP3.99
Rot. Bonds10

About 9-pyridin-4-ylsulfanylnonanoic acid

9-pyridin-4-ylsulfanylnonanoic acid (PubChem CID 139664242) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 9-pyridin-4-ylsulfanylnonanoic acid.

Molecular Properties

Compound Name9-pyridin-4-ylsulfanylnonanoic acid
PubChem CID139664242
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name9-pyridin-4-ylsulfanylnonanoic acid
SMILESO=C(O)CCCCCCCCSc1ccncc1
InChIInChI=1S/C14H21NO2S/c16-14(17)7-5-3-1-2-4-6-12-18-13-8-10-15-11-9-13/h8-11H,1-7,12H2,(H,16,17)
InChIKeyXETOHAWQLZZPCL-UHFFFAOYSA-N
XLogP3.99
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

11-phenylsulfanylundecanoic acid
CID 4109674
11-[4-(trifluoromethyl)phenyl]sulfanylundecanoic acid
CID 68913121
6-[(2-pyridin-4-ylsulfanylacetyl)amino]hexanoic acid
CID 43352943
6-(4-methoxyphenyl)sulfanylhexanoic acid
CID 24797502
4-(3-pyridin-4-ylsulfanylpropylsulfanyl)pyridine;dihydrofluoride
CID 159237641
6-pyridin-4-ylsulfanylhexan-3-one
CID 104623642
N-(5-pyridin-4-ylsulfanylpentyl)decanamide
CID 15295254
4-octadecylsulfanylpyridine
CID 177449547
3-pyridin-4-ylsulfanylpropan-1-ol
CID 19079134
6-pyridin-4-ylhexanoic acid
CID 12904562
N-(3-pyridin-4-ylsulfanylpropyl)decanamide
CID 15295248
nonanedioic acid;bis(pyridine-4-carboxamide)
CID 139205511

Frequently Asked Questions

What is the IUPAC name of 9-pyridin-4-ylsulfanylnonanoic acid?
The IUPAC name of 9-pyridin-4-ylsulfanylnonanoic acid (CID 139664242) is 9-pyridin-4-ylsulfanylnonanoic acid.
What is the SMILES notation for 9-pyridin-4-ylsulfanylnonanoic acid?
The canonical SMILES for 9-pyridin-4-ylsulfanylnonanoic acid is O=C(O)CCCCCCCCSc1ccncc1.
What is the InChIKey of 9-pyridin-4-ylsulfanylnonanoic acid?
The InChIKey is XETOHAWQLZZPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c16-14(17)7-5-3-1-2-4-6-12-18-13-8-10-15-11-9-13/h8-11H,1-7,12H2,(H,16,17).
What are the key properties of 9-pyridin-4-ylsulfanylnonanoic acid?
9-pyridin-4-ylsulfanylnonanoic acid has a molecular weight of 267.39 g/mol, XLogP of 3.99, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-pyridin-4-ylsulfanylnonanoic acid is sourced from PubChem (CID 139664242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).