[4-[(2E,4Z)-hepta-2,4-dien-2-yl]-1,2,5a,9a-tetrahydrodibenzothiophen-3-yl]methanamine

C20H25NS — CID 134389949

IUPAC[4-[(2E,4Z)-hepta-2,4-dien-2-yl]-1,2,5a,9a-tetrahydrodibenzothiophen-3-yl]methanamine
SMILESCC/C=C\C=C(/C)C1=C(CN)CCC2=C1SC1C=CC=CC21
InChIInChI=1S/C20H25NS/c1-3-4-5-8-14(2)19-15(13-21)11-12-17-16-9-6-7-10-18(16)22-20(17)19/h4-10,16,18H,3,11-13,21H2,1-2H3/b5-4-,14-8+
InChIKeyYKDAOHOUTFKLML-HNQGTOQISA-N
MW311.49 g/mol
LogP5.06
Rot. Bonds4

About [4-[(2E,4Z)-hepta-2,4-dien-2-yl]-1,2,5a,9a-tetrahydrodibenzothiophen-3-yl]methanamine

[4-[(2E,4Z)-hepta-2,4-dien-2-yl]-1,2,5a,9a-tetrahydrodibenzothiophen-3-yl]methanamine (PubChem CID 134389949) has the molecular formula C20H25NS and a molecular weight of 311.49 g/mol. Its IUPAC name is [4-[(2E,4Z)-hepta-2,4-dien-2-yl]-1,2,5a,9a-tetrahydrodibenzothiophen-3-yl]methanamine.

Molecular Properties

Compound Name[4-[(2E,4Z)-hepta-2,4-dien-2-yl]-1,2,5a,9a-tetrahydrodibenzothiophen-3-yl]methanamine
PubChem CID134389949
Molecular FormulaC20H25NS
Molecular Weight311.49 g/mol
Exact Mass311.17
IUPAC Name[4-[(2E,4Z)-hepta-2,4-dien-2-yl]-1,2,5a,9a-tetrahydrodibenzothiophen-3-yl]methanamine
SMILESCC/C=C\C=C(/C)C1=C(CN)CCC2=C1SC1C=CC=CC21
InChIInChI=1S/C20H25NS/c1-3-4-5-8-14(2)19-15(13-21)11-12-17-16-9-6-7-10-18(16)22-20(17)19/h4-10,16,18H,3,11-13,21H2,1-2H3/b5-4-,14-8+
InChIKeyYKDAOHOUTFKLML-HNQGTOQISA-N
XLogP5.06
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.49
LogP ≤ 55.06
H-Bond Donors ≤ 51
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 [4-[(2E,4Z)-hepta-2,4-dien-2-yl]-1,2,5a,9a-tetrahydrodibenzothiophen-3-yl]methanamine?
The IUPAC name of [4-[(2E,4Z)-hepta-2,4-dien-2-yl]-1,2,5a,9a-tetrahydrodibenzothiophen-3-yl]methanamine (CID 134389949) is [4-[(2E,4Z)-hepta-2,4-dien-2-yl]-1,2,5a,9a-tetrahydrodibenzothiophen-3-yl]methanamine.
What is the SMILES notation for [4-[(2E,4Z)-hepta-2,4-dien-2-yl]-1,2,5a,9a-tetrahydrodibenzothiophen-3-yl]methanamine?
The canonical SMILES for [4-[(2E,4Z)-hepta-2,4-dien-2-yl]-1,2,5a,9a-tetrahydrodibenzothiophen-3-yl]methanamine is CC/C=C\C=C(/C)C1=C(CN)CCC2=C1SC1C=CC=CC21.
What is the InChIKey of [4-[(2E,4Z)-hepta-2,4-dien-2-yl]-1,2,5a,9a-tetrahydrodibenzothiophen-3-yl]methanamine?
The InChIKey is YKDAOHOUTFKLML-HNQGTOQISA-N. The full InChI is InChI=1S/C20H25NS/c1-3-4-5-8-14(2)19-15(13-21)11-12-17-16-9-6-7-10-18(16)22-20(17)19/h4-10,16,18H,3,11-13,21H2,1-2H3/b5-4-,14-8+.
What are the key properties of [4-[(2E,4Z)-hepta-2,4-dien-2-yl]-1,2,5a,9a-tetrahydrodibenzothiophen-3-yl]methanamine?
[4-[(2E,4Z)-hepta-2,4-dien-2-yl]-1,2,5a,9a-tetrahydrodibenzothiophen-3-yl]methanamine has a molecular weight of 311.49 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2E,4Z)-hepta-2,4-dien-2-yl]-1,2,5a,9a-tetrahydrodibenzothiophen-3-yl]methanamine is sourced from PubChem (CID 134389949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).