[3-methyl-4-[3-(pyridin-2-ylmethylsulfanyl)propylsulfanyl]-2-pyridinyl]methanol;[3-methyl-4-(3-sulfanylpropylsulfanyl)-2-pyridinyl]methanol;hydrochloride

C26H36ClN3O2S4 — CID 157407092

IUPAC[3-methyl-4-[3-(pyridin-2-ylmethylsulfanyl)propylsulfanyl]-2-pyridinyl]methanol;[3-methyl-4-(3-sulfanylpropylsulfanyl)-2-pyridinyl]methanol;hydrochloride
SMILESCc1c(SCCCS)ccnc1CO.Cc1c(SCCCSCc2ccccn2)ccnc1CO.Cl
InChIInChI=1S/C16H20N2OS2.C10H15NOS2.ClH/c1-13-15(11-19)18-8-6-16(13)21-10-4-9-20-12-14-5-2-3-7-17-14;1-8-9(7-12)11-4-3-10(8)14-6-2-5-13;/h2-3,5-8,19H,4,9-12H2,1H3;3-4,12-13H,2,5-7H2,1H3;1H
InChIKeyBNVOSETUDKEVFP-UHFFFAOYSA-N
MW586.31 g/mol
LogP6.41
Rot. Bonds13

About [3-methyl-4-[3-(pyridin-2-ylmethylsulfanyl)propylsulfanyl]-2-pyridinyl]methanol;[3-methyl-4-(3-sulfanylpropylsulfanyl)-2-pyridinyl]methanol;hydrochloride

[3-methyl-4-[3-(pyridin-2-ylmethylsulfanyl)propylsulfanyl]-2-pyridinyl]methanol;[3-methyl-4-(3-sulfanylpropylsulfanyl)-2-pyridinyl]methanol;hydrochloride (PubChem CID 157407092) has the molecular formula C26H36ClN3O2S4 and a molecular weight of 586.31 g/mol. Its IUPAC name is [3-methyl-4-[3-(pyridin-2-ylmethylsulfanyl)propylsulfanyl]-2-pyridinyl]methanol;[3-methyl-4-(3-sulfanylpropylsulfanyl)-2-pyridinyl]methanol;hydrochloride.

Molecular Properties

Compound Name[3-methyl-4-[3-(pyridin-2-ylmethylsulfanyl)propylsulfanyl]-2-pyridinyl]methanol;[3-methyl-4-(3-sulfanylpropylsulfanyl)-2-pyridinyl]methanol;hydrochloride
PubChem CID157407092
Molecular FormulaC26H36ClN3O2S4
Molecular Weight586.31 g/mol
Exact Mass585.14
IUPAC Name[3-methyl-4-[3-(pyridin-2-ylmethylsulfanyl)propylsulfanyl]-2-pyridinyl]methanol;[3-methyl-4-(3-sulfanylpropylsulfanyl)-2-pyridinyl]methanol;hydrochloride
SMILESCc1c(SCCCS)ccnc1CO.Cc1c(SCCCSCc2ccccn2)ccnc1CO.Cl
InChIInChI=1S/C16H20N2OS2.C10H15NOS2.ClH/c1-13-15(11-19)18-8-6-16(13)21-10-4-9-20-12-14-5-2-3-7-17-14;1-8-9(7-12)11-4-3-10(8)14-6-2-5-13;/h2-3,5-8,19H,4,9-12H2,1H3;3-4,12-13H,2,5-7H2,1H3;1H
InChIKeyBNVOSETUDKEVFP-UHFFFAOYSA-N
XLogP6.41
TPSA79.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.31
LogP ≤ 56.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

[3-methyl-4-(3-sulfanylpropylsulfanyl)-2-pyridinyl]methanol
CID 18404145
[3-methyl-4-(4-sulfanylbutylsulfanyl)-2-pyridinyl]methanol
CID 54072597
3-[[2-(chloromethyl)-3-methyl-4-pyridinyl]sulfanyl]propane-1-thiol
CID 141001597
(4-ethylsulfanyl-3-methyl-2-pyridinyl)methanol
CID 14076694
[4-[4-(4-methoxybutoxy)butylsulfanyl]-3-methyl-2-pyridinyl]methanol
CID 139756617
2-[2-[2-[2-(pyridin-2-ylmethylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethylsulfanylmethyl]pyridine
CID 71346411
2-[3-(1-methyltetrazol-5-yl)sulfanylpropylsulfanylmethyl]pyridine
CID 13061964
2-(pyridin-2-ylmethylsulfanylmethyl)pyridine
CID 12047870
2-(2-methylsulfanylethylsulfanylmethyl)pyridine
CID 175223046
methyl 4-(pyridin-2-ylmethylsulfanyl)butanimidate
CID 10398724
3-(pyridin-2-ylmethylsulfanyl)propane-1,2-diol
CID 79682125
2-[[4-(3-chloropropylsulfanyl)-3-methyl-2-pyridinyl]methylsulfanyl]-1H-imidazo[4,5-b]pyridine;dihydrochloride
CID 67583920

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-[3-(pyridin-2-ylmethylsulfanyl)propylsulfanyl]-2-pyridinyl]methanol;[3-methyl-4-(3-sulfanylpropylsulfanyl)-2-pyridinyl]methanol;hydrochloride?
The IUPAC name of [3-methyl-4-[3-(pyridin-2-ylmethylsulfanyl)propylsulfanyl]-2-pyridinyl]methanol;[3-methyl-4-(3-sulfanylpropylsulfanyl)-2-pyridinyl]methanol;hydrochloride (CID 157407092) is [3-methyl-4-[3-(pyridin-2-ylmethylsulfanyl)propylsulfanyl]-2-pyridinyl]methanol;[3-methyl-4-(3-sulfanylpropylsulfanyl)-2-pyridinyl]methanol;hydrochloride.
What is the SMILES notation for [3-methyl-4-[3-(pyridin-2-ylmethylsulfanyl)propylsulfanyl]-2-pyridinyl]methanol;[3-methyl-4-(3-sulfanylpropylsulfanyl)-2-pyridinyl]methanol;hydrochloride?
The canonical SMILES for [3-methyl-4-[3-(pyridin-2-ylmethylsulfanyl)propylsulfanyl]-2-pyridinyl]methanol;[3-methyl-4-(3-sulfanylpropylsulfanyl)-2-pyridinyl]methanol;hydrochloride is Cc1c(SCCCS)ccnc1CO.Cc1c(SCCCSCc2ccccn2)ccnc1CO.Cl.
What is the InChIKey of [3-methyl-4-[3-(pyridin-2-ylmethylsulfanyl)propylsulfanyl]-2-pyridinyl]methanol;[3-methyl-4-(3-sulfanylpropylsulfanyl)-2-pyridinyl]methanol;hydrochloride?
The InChIKey is BNVOSETUDKEVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2OS2.C10H15NOS2.ClH/c1-13-15(11-19)18-8-6-16(13)21-10-4-9-20-12-14-5-2-3-7-17-14;1-8-9(7-12)11-4-3-10(8)14-6-2-5-13;/h2-3,5-8,19H,4,9-12H2,1H3;3-4,12-13H,2,5-7H2,1H3;1H.
What are the key properties of [3-methyl-4-[3-(pyridin-2-ylmethylsulfanyl)propylsulfanyl]-2-pyridinyl]methanol;[3-methyl-4-(3-sulfanylpropylsulfanyl)-2-pyridinyl]methanol;hydrochloride?
[3-methyl-4-[3-(pyridin-2-ylmethylsulfanyl)propylsulfanyl]-2-pyridinyl]methanol;[3-methyl-4-(3-sulfanylpropylsulfanyl)-2-pyridinyl]methanol;hydrochloride has a molecular weight of 586.31 g/mol, XLogP of 6.41, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-[3-(pyridin-2-ylmethylsulfanyl)propylsulfanyl]-2-pyridinyl]methanol;[3-methyl-4-(3-sulfanylpropylsulfanyl)-2-pyridinyl]methanol;hydrochloride is sourced from PubChem (CID 157407092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).