6-[2-[4-(6-sulfanylhexyl)-2-pyridinyl]-4-pyridinyl]hexane-1-thiol

C22H32N2S2 — CID 122371372

IUPAC6-[2-[4-(6-sulfanylhexyl)-2-pyridinyl]-4-pyridinyl]hexane-1-thiol
SMILESSCCCCCCc1ccnc(-c2cc(CCCCCCS)ccn2)c1
InChIInChI=1S/C22H32N2S2/c25-15-7-3-1-5-9-19-11-13-23-21(17-19)22-18-20(12-14-24-22)10-6-2-4-8-16-26/h11-14,17-18,25-26H,1-10,15-16H2
InChIKeyQXBGXCRUJQHDHH-UHFFFAOYSA-N
MW388.65 g/mol
LogP6.21
Rot. Bonds13

About 6-[2-[4-(6-sulfanylhexyl)-2-pyridinyl]-4-pyridinyl]hexane-1-thiol

6-[2-[4-(6-sulfanylhexyl)-2-pyridinyl]-4-pyridinyl]hexane-1-thiol (PubChem CID 122371372) has the molecular formula C22H32N2S2 and a molecular weight of 388.65 g/mol. Its IUPAC name is 6-[2-[4-(6-sulfanylhexyl)-2-pyridinyl]-4-pyridinyl]hexane-1-thiol.

Molecular Properties

Compound Name6-[2-[4-(6-sulfanylhexyl)-2-pyridinyl]-4-pyridinyl]hexane-1-thiol
PubChem CID122371372
Molecular FormulaC22H32N2S2
Molecular Weight388.65 g/mol
Exact Mass388.20
IUPAC Name6-[2-[4-(6-sulfanylhexyl)-2-pyridinyl]-4-pyridinyl]hexane-1-thiol
SMILESSCCCCCCc1ccnc(-c2cc(CCCCCCS)ccn2)c1
InChIInChI=1S/C22H32N2S2/c25-15-7-3-1-5-9-19-11-13-23-21(17-19)22-18-20(12-14-24-22)10-6-2-4-8-16-26/h11-14,17-18,25-26H,1-10,15-16H2
InChIKeyQXBGXCRUJQHDHH-UHFFFAOYSA-N
XLogP6.21
TPSA25.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.65
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-dodecyl-2-(4-dodecyl-2-pyridinyl)pyridine
CID 11283283
4-nonadecyl-2-(4-nonadecyl-2-pyridinyl)pyridine
CID 12503697
2-(4-decyl-2-pyridinyl)-4-octylpyridine
CID 102418537
4-tridecyl-2-(4-tridecyl-2-pyridinyl)pyridine
CID 15313372
4-hexyl-2-(4-hexyl-2-pyridinyl)pyridine;ruthenium
CID 159580616
4-[2-(aminomethyl)-4-pyridinyl]butane-1-thiol
CID 173306880
cobalt;tris(4-nonyl-2-(4-nonyl-2-pyridinyl)pyridine)
CID 140844101
cobalt(2+);bis(5-(2,6-dipyridin-2-yl-4-pyridinyl)pentane-1-thiol)
CID 139250043
bis(2-[4-(decylsulfanylmethyl)-2-pyridinyl]-4-methylpyridine);ethane;11-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]undecane-1-thiol;ruthenium(2+)
CID 158353135
triethoxy-[9-[2-[4-[9-(triethoxy-λ4-sulfanyl)nonyl]-2-pyridinyl]-4-pyridinyl]nonyl]-λ4-sulfane
CID 142565663
2-(4-hexadecyl-2-pyridinyl)-4-methylpyridine
CID 12820693
4-pent-4-enyl-2-(4-pent-4-enyl-2-pyridinyl)pyridine
CID 12034628

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-(6-sulfanylhexyl)-2-pyridinyl]-4-pyridinyl]hexane-1-thiol?
The IUPAC name of 6-[2-[4-(6-sulfanylhexyl)-2-pyridinyl]-4-pyridinyl]hexane-1-thiol (CID 122371372) is 6-[2-[4-(6-sulfanylhexyl)-2-pyridinyl]-4-pyridinyl]hexane-1-thiol.
What is the SMILES notation for 6-[2-[4-(6-sulfanylhexyl)-2-pyridinyl]-4-pyridinyl]hexane-1-thiol?
The canonical SMILES for 6-[2-[4-(6-sulfanylhexyl)-2-pyridinyl]-4-pyridinyl]hexane-1-thiol is SCCCCCCc1ccnc(-c2cc(CCCCCCS)ccn2)c1.
What is the InChIKey of 6-[2-[4-(6-sulfanylhexyl)-2-pyridinyl]-4-pyridinyl]hexane-1-thiol?
The InChIKey is QXBGXCRUJQHDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2S2/c25-15-7-3-1-5-9-19-11-13-23-21(17-19)22-18-20(12-14-24-22)10-6-2-4-8-16-26/h11-14,17-18,25-26H,1-10,15-16H2.
What are the key properties of 6-[2-[4-(6-sulfanylhexyl)-2-pyridinyl]-4-pyridinyl]hexane-1-thiol?
6-[2-[4-(6-sulfanylhexyl)-2-pyridinyl]-4-pyridinyl]hexane-1-thiol has a molecular weight of 388.65 g/mol, XLogP of 6.21, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(6-sulfanylhexyl)-2-pyridinyl]-4-pyridinyl]hexane-1-thiol is sourced from PubChem (CID 122371372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).