2-[(Z)-3-buta-1,3-dien-2-ylsulfanylbut-2-en-2-yl]-5-cyclohexylpyridine

C19H25NS — CID 155095863

IUPAC2-[(Z)-3-buta-1,3-dien-2-ylsulfanylbut-2-en-2-yl]-5-cyclohexylpyridine
SMILESC=CC(=C)S/C(C)=C(/C)c1ccc(C2CCCCC2)cn1
InChIInChI=1S/C19H25NS/c1-5-14(2)21-16(4)15(3)19-12-11-18(13-20-19)17-9-7-6-8-10-17/h5,11-13,17H,1-2,6-10H2,3-4H3/b16-15-
InChIKeyNHTCILLQADYMIJ-NXVVXOECSA-N
MW299.48 g/mol
LogP6.31
Rot. Bonds5

About 2-[(Z)-3-buta-1,3-dien-2-ylsulfanylbut-2-en-2-yl]-5-cyclohexylpyridine

2-[(Z)-3-buta-1,3-dien-2-ylsulfanylbut-2-en-2-yl]-5-cyclohexylpyridine (PubChem CID 155095863) has the molecular formula C19H25NS and a molecular weight of 299.48 g/mol. Its IUPAC name is 2-[(Z)-3-buta-1,3-dien-2-ylsulfanylbut-2-en-2-yl]-5-cyclohexylpyridine.

Molecular Properties

Compound Name2-[(Z)-3-buta-1,3-dien-2-ylsulfanylbut-2-en-2-yl]-5-cyclohexylpyridine
PubChem CID155095863
Molecular FormulaC19H25NS
Molecular Weight299.48 g/mol
Exact Mass299.17
IUPAC Name2-[(Z)-3-buta-1,3-dien-2-ylsulfanylbut-2-en-2-yl]-5-cyclohexylpyridine
SMILESC=CC(=C)S/C(C)=C(/C)c1ccc(C2CCCCC2)cn1
InChIInChI=1S/C19H25NS/c1-5-14(2)21-16(4)15(3)19-12-11-18(13-20-19)17-9-7-6-8-10-17/h5,11-13,17H,1-2,6-10H2,3-4H3/b16-15-
InChIKeyNHTCILLQADYMIJ-NXVVXOECSA-N
XLogP6.31
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.48
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-3-buta-1,3-dien-2-ylsulfanylbut-2-en-2-yl]-5-cyclohexylpyridine?
The IUPAC name of 2-[(Z)-3-buta-1,3-dien-2-ylsulfanylbut-2-en-2-yl]-5-cyclohexylpyridine (CID 155095863) is 2-[(Z)-3-buta-1,3-dien-2-ylsulfanylbut-2-en-2-yl]-5-cyclohexylpyridine.
What is the SMILES notation for 2-[(Z)-3-buta-1,3-dien-2-ylsulfanylbut-2-en-2-yl]-5-cyclohexylpyridine?
The canonical SMILES for 2-[(Z)-3-buta-1,3-dien-2-ylsulfanylbut-2-en-2-yl]-5-cyclohexylpyridine is C=CC(=C)S/C(C)=C(/C)c1ccc(C2CCCCC2)cn1.
What is the InChIKey of 2-[(Z)-3-buta-1,3-dien-2-ylsulfanylbut-2-en-2-yl]-5-cyclohexylpyridine?
The InChIKey is NHTCILLQADYMIJ-NXVVXOECSA-N. The full InChI is InChI=1S/C19H25NS/c1-5-14(2)21-16(4)15(3)19-12-11-18(13-20-19)17-9-7-6-8-10-17/h5,11-13,17H,1-2,6-10H2,3-4H3/b16-15-.
What are the key properties of 2-[(Z)-3-buta-1,3-dien-2-ylsulfanylbut-2-en-2-yl]-5-cyclohexylpyridine?
2-[(Z)-3-buta-1,3-dien-2-ylsulfanylbut-2-en-2-yl]-5-cyclohexylpyridine has a molecular weight of 299.48 g/mol, XLogP of 6.31, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-3-buta-1,3-dien-2-ylsulfanylbut-2-en-2-yl]-5-cyclohexylpyridine is sourced from PubChem (CID 155095863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).