2-cyclohexa-1,3-dien-1-ylsulfanylpyridine

C11H11NS — CID 21467889

IUPAC2-cyclohexa-1,3-dien-1-ylsulfanylpyridine
SMILESC1=CCCC(Sc2ccccn2)=C1
InChIInChI=1S/C11H11NS/c1-2-6-10(7-3-1)13-11-8-4-5-9-12-11/h1-2,4-6,8-9H,3,7H2
InChIKeyDGWXZFUCGBXFBV-UHFFFAOYSA-N
MW189.28 g/mol
LogP3.41
Rot. Bonds2

About 2-cyclohexa-1,3-dien-1-ylsulfanylpyridine

2-cyclohexa-1,3-dien-1-ylsulfanylpyridine (PubChem CID 21467889) has the molecular formula C11H11NS and a molecular weight of 189.28 g/mol. Its IUPAC name is 2-cyclohexa-1,3-dien-1-ylsulfanylpyridine.

Molecular Properties

Compound Name2-cyclohexa-1,3-dien-1-ylsulfanylpyridine
PubChem CID21467889
Molecular FormulaC11H11NS
Molecular Weight189.28 g/mol
Exact Mass189.06
IUPAC Name2-cyclohexa-1,3-dien-1-ylsulfanylpyridine
SMILESC1=CCCC(Sc2ccccn2)=C1
InChIInChI=1S/C11H11NS/c1-2-6-10(7-3-1)13-11-8-4-5-9-12-11/h1-2,4-6,8-9H,3,7H2
InChIKeyDGWXZFUCGBXFBV-UHFFFAOYSA-N
XLogP3.41
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,3-dien-1-ylsulfanylpyridine?
The IUPAC name of 2-cyclohexa-1,3-dien-1-ylsulfanylpyridine (CID 21467889) is 2-cyclohexa-1,3-dien-1-ylsulfanylpyridine.
What is the SMILES notation for 2-cyclohexa-1,3-dien-1-ylsulfanylpyridine?
The canonical SMILES for 2-cyclohexa-1,3-dien-1-ylsulfanylpyridine is C1=CCCC(Sc2ccccn2)=C1.
What is the InChIKey of 2-cyclohexa-1,3-dien-1-ylsulfanylpyridine?
The InChIKey is DGWXZFUCGBXFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NS/c1-2-6-10(7-3-1)13-11-8-4-5-9-12-11/h1-2,4-6,8-9H,3,7H2.
What are the key properties of 2-cyclohexa-1,3-dien-1-ylsulfanylpyridine?
2-cyclohexa-1,3-dien-1-ylsulfanylpyridine has a molecular weight of 189.28 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,3-dien-1-ylsulfanylpyridine is sourced from PubChem (CID 21467889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).