ethane;4-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-methylsulfanyl-6-phenylpyridine

C20H25NS — CID 145144742

IUPACethane;4-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-methylsulfanyl-6-phenylpyridine
SMILESC/C=C\C(=C/C)c1cc(SC)nc(-c2ccccc2)c1.CC
InChIInChI=1S/C18H19NS.C2H6/c1-4-9-14(5-2)16-12-17(19-18(13-16)20-3)15-10-7-6-8-11-15;1-2/h4-13H,1-3H3;1-2H3/b9-4-,14-5+;
InChIKeyNBRIWVBEQHJXCR-YOAJXEBBSA-N
MW311.49 g/mol
LogP6.48
Rot. Bonds4

About ethane;4-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-methylsulfanyl-6-phenylpyridine

ethane;4-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-methylsulfanyl-6-phenylpyridine (PubChem CID 145144742) has the molecular formula C20H25NS and a molecular weight of 311.49 g/mol. Its IUPAC name is ethane;4-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-methylsulfanyl-6-phenylpyridine.

Molecular Properties

Compound Nameethane;4-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-methylsulfanyl-6-phenylpyridine
PubChem CID145144742
Molecular FormulaC20H25NS
Molecular Weight311.49 g/mol
Exact Mass311.17
IUPAC Nameethane;4-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-methylsulfanyl-6-phenylpyridine
SMILESC/C=C\C(=C/C)c1cc(SC)nc(-c2ccccc2)c1.CC
InChIInChI=1S/C18H19NS.C2H6/c1-4-9-14(5-2)16-12-17(19-18(13-16)20-3)15-10-7-6-8-11-15;1-2/h4-13H,1-3H3;1-2H3/b9-4-,14-5+;
InChIKeyNBRIWVBEQHJXCR-YOAJXEBBSA-N
XLogP6.48
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.49
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-2-phenyl-6-[4-[1-phenyl-1-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]ethyl]phenyl]pyrimidine
CID 130392520
ethane;1-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-phenylbenzene
CID 145073107
4-bromo-2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenylpyrimidine
CID 144990040
2-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]phenyl]-4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-methylpyridine
CID 145357948
4-[9,9-difluoro-6-[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenylpyrimidin-4-yl]fluoren-3-yl]-2,6-diphenylpyrimidine
CID 135247117
1-[(2E,4Z)-hexa-2,4-dien-3-yl]-3-phenylbenzene;methane
CID 144938526
ethane;N-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 145390494
[2-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenylpyrimidin-4-yl]-N-oxoboronamidic acid
CID 144781895
ethane;[(3E,5Z)-4-phenylhepta-1,3,5-trien-2-yl]benzene
CID 145063911
1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-3-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]-5-phenylbenzene
CID 143388590
ethane;9-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]-10-naphthalen-2-ylanthracene
CID 143094204
[2',7-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-7'-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]benzoyl]-9,9'-spirobi[fluorene]-2-yl]-(4-phenylphenyl)methanone
CID 139376864

Frequently Asked Questions

What is the IUPAC name of ethane;4-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-methylsulfanyl-6-phenylpyridine?
The IUPAC name of ethane;4-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-methylsulfanyl-6-phenylpyridine (CID 145144742) is ethane;4-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-methylsulfanyl-6-phenylpyridine.
What is the SMILES notation for ethane;4-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-methylsulfanyl-6-phenylpyridine?
The canonical SMILES for ethane;4-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-methylsulfanyl-6-phenylpyridine is C/C=C\C(=C/C)c1cc(SC)nc(-c2ccccc2)c1.CC.
What is the InChIKey of ethane;4-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-methylsulfanyl-6-phenylpyridine?
The InChIKey is NBRIWVBEQHJXCR-YOAJXEBBSA-N. The full InChI is InChI=1S/C18H19NS.C2H6/c1-4-9-14(5-2)16-12-17(19-18(13-16)20-3)15-10-7-6-8-11-15;1-2/h4-13H,1-3H3;1-2H3/b9-4-,14-5+;.
What are the key properties of ethane;4-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-methylsulfanyl-6-phenylpyridine?
ethane;4-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-methylsulfanyl-6-phenylpyridine has a molecular weight of 311.49 g/mol, XLogP of 6.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-methylsulfanyl-6-phenylpyridine is sourced from PubChem (CID 145144742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).