[3-methyl-4-(4-sulfanylbutylsulfanyl)-2-pyridinyl]methanol

C11H17NOS2 — CID 54072597

IUPAC[3-methyl-4-(4-sulfanylbutylsulfanyl)-2-pyridinyl]methanol
SMILESCc1c(SCCCCS)ccnc1CO
InChIInChI=1S/C11H17NOS2/c1-9-10(8-13)12-5-4-11(9)15-7-3-2-6-14/h4-5,13-14H,2-3,6-8H2,1H3
InChIKeyMHMMJCYRCOAFIZ-UHFFFAOYSA-N
MW243.40 g/mol
LogP2.68
Rot. Bonds6

About [3-methyl-4-(4-sulfanylbutylsulfanyl)-2-pyridinyl]methanol

[3-methyl-4-(4-sulfanylbutylsulfanyl)-2-pyridinyl]methanol (PubChem CID 54072597) has the molecular formula C11H17NOS2 and a molecular weight of 243.40 g/mol. Its IUPAC name is [3-methyl-4-(4-sulfanylbutylsulfanyl)-2-pyridinyl]methanol.

Molecular Properties

Compound Name[3-methyl-4-(4-sulfanylbutylsulfanyl)-2-pyridinyl]methanol
PubChem CID54072597
Molecular FormulaC11H17NOS2
Molecular Weight243.40 g/mol
Exact Mass243.08
IUPAC Name[3-methyl-4-(4-sulfanylbutylsulfanyl)-2-pyridinyl]methanol
SMILESCc1c(SCCCCS)ccnc1CO
InChIInChI=1S/C11H17NOS2/c1-9-10(8-13)12-5-4-11(9)15-7-3-2-6-14/h4-5,13-14H,2-3,6-8H2,1H3
InChIKeyMHMMJCYRCOAFIZ-UHFFFAOYSA-N
XLogP2.68
TPSA33.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.40
LogP ≤ 52.68
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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Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(4-sulfanylbutylsulfanyl)-2-pyridinyl]methanol?
The IUPAC name of [3-methyl-4-(4-sulfanylbutylsulfanyl)-2-pyridinyl]methanol (CID 54072597) is [3-methyl-4-(4-sulfanylbutylsulfanyl)-2-pyridinyl]methanol.
What is the SMILES notation for [3-methyl-4-(4-sulfanylbutylsulfanyl)-2-pyridinyl]methanol?
The canonical SMILES for [3-methyl-4-(4-sulfanylbutylsulfanyl)-2-pyridinyl]methanol is Cc1c(SCCCCS)ccnc1CO.
What is the InChIKey of [3-methyl-4-(4-sulfanylbutylsulfanyl)-2-pyridinyl]methanol?
The InChIKey is MHMMJCYRCOAFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NOS2/c1-9-10(8-13)12-5-4-11(9)15-7-3-2-6-14/h4-5,13-14H,2-3,6-8H2,1H3.
What are the key properties of [3-methyl-4-(4-sulfanylbutylsulfanyl)-2-pyridinyl]methanol?
[3-methyl-4-(4-sulfanylbutylsulfanyl)-2-pyridinyl]methanol has a molecular weight of 243.40 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-(4-sulfanylbutylsulfanyl)-2-pyridinyl]methanol is sourced from PubChem (CID 54072597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).