2-(4-isothiocyanatobutylsulfinylmethyl)pyridine

C11H14N2OS2 — CID 71699311

IUPAC2-(4-isothiocyanatobutylsulfinylmethyl)pyridine
SMILESO=S(CCCCN=C=S)Cc1ccccn1
InChIInChI=1S/C11H14N2OS2/c14-16(8-4-3-6-12-10-15)9-11-5-1-2-7-13-11/h1-2,5,7H,3-4,6,8-9H2
InChIKeyAVKYWQKJCAPTQV-UHFFFAOYSA-N
MW254.38 g/mol
LogP2.21
Rot. Bonds7

About 2-(4-isothiocyanatobutylsulfinylmethyl)pyridine

2-(4-isothiocyanatobutylsulfinylmethyl)pyridine (PubChem CID 71699311) has the molecular formula C11H14N2OS2 and a molecular weight of 254.38 g/mol. Its IUPAC name is 2-(4-isothiocyanatobutylsulfinylmethyl)pyridine.

Molecular Properties

Compound Name2-(4-isothiocyanatobutylsulfinylmethyl)pyridine
PubChem CID71699311
Molecular FormulaC11H14N2OS2
Molecular Weight254.38 g/mol
Exact Mass254.05
IUPAC Name2-(4-isothiocyanatobutylsulfinylmethyl)pyridine
SMILESO=S(CCCCN=C=S)Cc1ccccn1
InChIInChI=1S/C11H14N2OS2/c14-16(8-4-3-6-12-10-15)9-11-5-1-2-7-13-11/h1-2,5,7H,3-4,6,8-9H2
InChIKeyAVKYWQKJCAPTQV-UHFFFAOYSA-N
XLogP2.21
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-isothiocyanatobutylsulfinylmethyl)pyridine?
The IUPAC name of 2-(4-isothiocyanatobutylsulfinylmethyl)pyridine (CID 71699311) is 2-(4-isothiocyanatobutylsulfinylmethyl)pyridine.
What is the SMILES notation for 2-(4-isothiocyanatobutylsulfinylmethyl)pyridine?
The canonical SMILES for 2-(4-isothiocyanatobutylsulfinylmethyl)pyridine is O=S(CCCCN=C=S)Cc1ccccn1.
What is the InChIKey of 2-(4-isothiocyanatobutylsulfinylmethyl)pyridine?
The InChIKey is AVKYWQKJCAPTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2OS2/c14-16(8-4-3-6-12-10-15)9-11-5-1-2-7-13-11/h1-2,5,7H,3-4,6,8-9H2.
What are the key properties of 2-(4-isothiocyanatobutylsulfinylmethyl)pyridine?
2-(4-isothiocyanatobutylsulfinylmethyl)pyridine has a molecular weight of 254.38 g/mol, XLogP of 2.21, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-isothiocyanatobutylsulfinylmethyl)pyridine is sourced from PubChem (CID 71699311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).