3-[1-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]sulfanylethenyl]aniline

C16H19NS — CID 143844903

IUPAC3-[1-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]sulfanylethenyl]aniline
SMILESC=C/C=C(C)\C(=C/C)SC(=C)c1cccc(N)c1
InChIInChI=1S/C16H19NS/c1-5-8-12(3)16(6-2)18-13(4)14-9-7-10-15(17)11-14/h5-11H,1,4,17H2,2-3H3/b12-8-,16-6+
InChIKeyWNYAUMWBYSFCGR-OROMQGRASA-N
MW257.40 g/mol
LogP5.01
Rot. Bonds5

About 3-[1-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]sulfanylethenyl]aniline

3-[1-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]sulfanylethenyl]aniline (PubChem CID 143844903) has the molecular formula C16H19NS and a molecular weight of 257.40 g/mol. Its IUPAC name is 3-[1-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]sulfanylethenyl]aniline.

Molecular Properties

Compound Name3-[1-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]sulfanylethenyl]aniline
PubChem CID143844903
Molecular FormulaC16H19NS
Molecular Weight257.40 g/mol
Exact Mass257.12
IUPAC Name3-[1-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]sulfanylethenyl]aniline
SMILESC=C/C=C(C)\C(=C/C)SC(=C)c1cccc(N)c1
InChIInChI=1S/C16H19NS/c1-5-8-12(3)16(6-2)18-13(4)14-9-7-10-15(17)11-14/h5-11H,1,4,17H2,2-3H3/b12-8-,16-6+
InChIKeyWNYAUMWBYSFCGR-OROMQGRASA-N
XLogP5.01
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500257.40
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;N-[3-[1-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]sulfanylethenyl]phenyl]acetamide;toluene
CID 143845078
fluoromethane;3-[(3Z)-hexa-1,3,5-trien-2-yl]aniline
CID 144557554
1-methyl-3-[1-[(3Z,5Z)-3-methylhepta-1,3,5-trien-2-yl]sulfanylethenyl]benzene
CID 143844986
ethane;3-[(E)-4-prop-1-en-2-yliminobut-2-en-2-yl]aniline
CID 142559524
3-(1-methoxyethenyl)aniline
CID 89340134
(3-aminobenzoyl)azanium
CID 142343873
[amino-(3-aminophenyl)methylidene]azanium
CID 6931095
1-[(2E)-5-methyl-4-methylidenehexa-2,5-dien-2-yl]-3-[(2E)-penta-2,4-dien-2-yl]benzene
CID 144787986
1-(3-aminophenyl)-3-methylbut-2-en-1-one
CID 59174685
1-bromo-3-[(2E)-penta-2,4-dien-2-yl]benzene
CID 137396567
1-methyl-3-[1-(3-methylbut-2-en-2-ylsulfanyl)ethenyl]benzene
CID 142235703
1-[(3E)-hexa-1,3,5-trien-3-yl]-3-prop-1-en-2-ylbenzene
CID 156839306

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]sulfanylethenyl]aniline?
The IUPAC name of 3-[1-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]sulfanylethenyl]aniline (CID 143844903) is 3-[1-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]sulfanylethenyl]aniline.
What is the SMILES notation for 3-[1-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]sulfanylethenyl]aniline?
The canonical SMILES for 3-[1-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]sulfanylethenyl]aniline is C=C/C=C(C)\C(=C/C)SC(=C)c1cccc(N)c1.
What is the InChIKey of 3-[1-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]sulfanylethenyl]aniline?
The InChIKey is WNYAUMWBYSFCGR-OROMQGRASA-N. The full InChI is InChI=1S/C16H19NS/c1-5-8-12(3)16(6-2)18-13(4)14-9-7-10-15(17)11-14/h5-11H,1,4,17H2,2-3H3/b12-8-,16-6+.
What are the key properties of 3-[1-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]sulfanylethenyl]aniline?
3-[1-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]sulfanylethenyl]aniline has a molecular weight of 257.40 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]sulfanylethenyl]aniline is sourced from PubChem (CID 143844903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).