carbanylium;4-[4-[(2-methyl-1-benzothiophen-6-yl)oxy]butylsulfanyl]pyridine

C19H22NOS2+ — CID 160540903

IUPACcarbanylium;4-[4-[(2-methyl-1-benzothiophen-6-yl)oxy]butylsulfanyl]pyridine
SMILESCc1cc2ccc(OCCCCSc3ccncc3)cc2s1.[CH3+]
InChIInChI=1S/C18H19NOS2.CH3/c1-14-12-15-4-5-16(13-18(15)22-14)20-10-2-3-11-21-17-6-8-19-9-7-17;/h4-9,12-13H,2-3,10-11H2,1H3;1H3/q;+1
InChIKeyQWTPKQADFCQSKG-UHFFFAOYSA-N
MW344.53 g/mol
LogP6.01
Rot. Bonds7

About carbanylium;4-[4-[(2-methyl-1-benzothiophen-6-yl)oxy]butylsulfanyl]pyridine

carbanylium;4-[4-[(2-methyl-1-benzothiophen-6-yl)oxy]butylsulfanyl]pyridine (PubChem CID 160540903) has the molecular formula C19H22NOS2+ and a molecular weight of 344.53 g/mol. Its IUPAC name is carbanylium;4-[4-[(2-methyl-1-benzothiophen-6-yl)oxy]butylsulfanyl]pyridine.

Molecular Properties

Compound Namecarbanylium;4-[4-[(2-methyl-1-benzothiophen-6-yl)oxy]butylsulfanyl]pyridine
PubChem CID160540903
Molecular FormulaC19H22NOS2+
Molecular Weight344.53 g/mol
Exact Mass344.11
IUPAC Namecarbanylium;4-[4-[(2-methyl-1-benzothiophen-6-yl)oxy]butylsulfanyl]pyridine
SMILESCc1cc2ccc(OCCCCSc3ccncc3)cc2s1.[CH3+]
InChIInChI=1S/C18H19NOS2.CH3/c1-14-12-15-4-5-16(13-18(15)22-14)20-10-2-3-11-21-17-6-8-19-9-7-17;/h4-9,12-13H,2-3,10-11H2,1H3;1H3/q;+1
InChIKeyQWTPKQADFCQSKG-UHFFFAOYSA-N
XLogP6.01
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.53
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbanylium;4-[4-[(2-methyl-1-benzothiophen-6-yl)oxy]butylsulfanyl]pyridine?
The IUPAC name of carbanylium;4-[4-[(2-methyl-1-benzothiophen-6-yl)oxy]butylsulfanyl]pyridine (CID 160540903) is carbanylium;4-[4-[(2-methyl-1-benzothiophen-6-yl)oxy]butylsulfanyl]pyridine.
What is the SMILES notation for carbanylium;4-[4-[(2-methyl-1-benzothiophen-6-yl)oxy]butylsulfanyl]pyridine?
The canonical SMILES for carbanylium;4-[4-[(2-methyl-1-benzothiophen-6-yl)oxy]butylsulfanyl]pyridine is Cc1cc2ccc(OCCCCSc3ccncc3)cc2s1.[CH3+].
What is the InChIKey of carbanylium;4-[4-[(2-methyl-1-benzothiophen-6-yl)oxy]butylsulfanyl]pyridine?
The InChIKey is QWTPKQADFCQSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NOS2.CH3/c1-14-12-15-4-5-16(13-18(15)22-14)20-10-2-3-11-21-17-6-8-19-9-7-17;/h4-9,12-13H,2-3,10-11H2,1H3;1H3/q;+1.
What are the key properties of carbanylium;4-[4-[(2-methyl-1-benzothiophen-6-yl)oxy]butylsulfanyl]pyridine?
carbanylium;4-[4-[(2-methyl-1-benzothiophen-6-yl)oxy]butylsulfanyl]pyridine has a molecular weight of 344.53 g/mol, XLogP of 6.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbanylium;4-[4-[(2-methyl-1-benzothiophen-6-yl)oxy]butylsulfanyl]pyridine is sourced from PubChem (CID 160540903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).