2-pyridin-4-ylpropanedithioic acid

C8H9NS2 — CID 150260609

IUPAC2-pyridin-4-ylpropanedithioic acid
SMILESCC(C(=S)S)c1ccncc1
InChIInChI=1S/C8H9NS2/c1-6(8(10)11)7-2-4-9-5-3-7/h2-6H,1H3,(H,10,11)
InChIKeyGBLZIEDZXDCLHR-UHFFFAOYSA-N
MW183.30 g/mol
LogP2.44
Rot. Bonds2

About 2-pyridin-4-ylpropanedithioic acid

2-pyridin-4-ylpropanedithioic acid (PubChem CID 150260609) has the molecular formula C8H9NS2 and a molecular weight of 183.30 g/mol. Its IUPAC name is 2-pyridin-4-ylpropanedithioic acid.

Molecular Properties

Compound Name2-pyridin-4-ylpropanedithioic acid
PubChem CID150260609
Molecular FormulaC8H9NS2
Molecular Weight183.30 g/mol
Exact Mass183.02
IUPAC Name2-pyridin-4-ylpropanedithioic acid
SMILESCC(C(=S)S)c1ccncc1
InChIInChI=1S/C8H9NS2/c1-6(8(10)11)7-2-4-9-5-3-7/h2-6H,1H3,(H,10,11)
InChIKeyGBLZIEDZXDCLHR-UHFFFAOYSA-N
XLogP2.44
TPSA12.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.30
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-pyridin-4-ylethanethiol
CID 92977193
2-pyridin-4-ylpropane-1-thiol
CID 146504798
6-methyl-2-pyridin-4-ylheptan-3-one
CID 66471839
tris(4-propan-2-ylpyridine);trichlorochromium
CID 19688799
1-(2,3-dihydro-1-benzofuran-5-yl)-2-pyridin-4-ylpropan-1-one
CID 66471641
1-(3-bromo-5-chlorophenyl)-2-pyridin-4-ylpropan-1-one
CID 107957027
1-(methylamino)-1-pyridin-4-ylpropan-2-ol
CID 116859507
2-pyridin-4-yl-2-sulfanylacetic acid
CID 19758802
ethane;molecular hydrogen;(1S)-1-pyridin-4-ylethanamine
CID 142237918
N-methyl-1-pyridin-4-ylethanamine;dihydrochloride
CID 42921481
O-(1-pyridin-4-ylethyl)hydroxylamine
CID 102548796
1-(oxan-3-yl)-2-pyridin-4-ylpropan-1-one
CID 66471046

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-4-ylpropanedithioic acid?
The IUPAC name of 2-pyridin-4-ylpropanedithioic acid (CID 150260609) is 2-pyridin-4-ylpropanedithioic acid.
What is the SMILES notation for 2-pyridin-4-ylpropanedithioic acid?
The canonical SMILES for 2-pyridin-4-ylpropanedithioic acid is CC(C(=S)S)c1ccncc1.
What is the InChIKey of 2-pyridin-4-ylpropanedithioic acid?
The InChIKey is GBLZIEDZXDCLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NS2/c1-6(8(10)11)7-2-4-9-5-3-7/h2-6H,1H3,(H,10,11).
What are the key properties of 2-pyridin-4-ylpropanedithioic acid?
2-pyridin-4-ylpropanedithioic acid has a molecular weight of 183.30 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-4-ylpropanedithioic acid is sourced from PubChem (CID 150260609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).