2-[(3Z)-2-methylidene-1,1-diphenylhexa-3,5-dienyl]sulfanylethanamine

C21H23NS — CID 143864098

IUPAC2-[(3Z)-2-methylidene-1,1-diphenylhexa-3,5-dienyl]sulfanylethanamine
SMILESC=C/C=C\C(=C)C(SCCN)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H23NS/c1-3-4-11-18(2)21(23-17-16-22,19-12-7-5-8-13-19)20-14-9-6-10-15-20/h3-15H,1-2,16-17,22H2/b11-4-
InChIKeyBMBJLKZMYCHTDY-WCIBSUBMSA-N
MW321.49 g/mol
LogP4.92
Rot. Bonds8

About 2-[(3Z)-2-methylidene-1,1-diphenylhexa-3,5-dienyl]sulfanylethanamine

2-[(3Z)-2-methylidene-1,1-diphenylhexa-3,5-dienyl]sulfanylethanamine (PubChem CID 143864098) has the molecular formula C21H23NS and a molecular weight of 321.49 g/mol. Its IUPAC name is 2-[(3Z)-2-methylidene-1,1-diphenylhexa-3,5-dienyl]sulfanylethanamine.

Molecular Properties

Compound Name2-[(3Z)-2-methylidene-1,1-diphenylhexa-3,5-dienyl]sulfanylethanamine
PubChem CID143864098
Molecular FormulaC21H23NS
Molecular Weight321.49 g/mol
Exact Mass321.16
IUPAC Name2-[(3Z)-2-methylidene-1,1-diphenylhexa-3,5-dienyl]sulfanylethanamine
SMILESC=C/C=C\C(=C)C(SCCN)(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H23NS/c1-3-4-11-18(2)21(23-17-16-22,19-12-7-5-8-13-19)20-14-9-6-10-15-20/h3-15H,1-2,16-17,22H2/b11-4-
InChIKeyBMBJLKZMYCHTDY-WCIBSUBMSA-N
XLogP4.92
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;[(4Z)-2-methyl-3-methylidenehepta-4,6-dien-2-yl]benzene
CID 144915066
(1-methoxy-2-methylidene-1-phenylhexa-3,5-dienyl)benzene
CID 123268575
6,6-dimethyl-5-methylidenehepta-1,3-diene
CID 72571250
(4Z)-2-methyl-N-(3-methylbutyl)-3-methylidene-2-phenylhepta-4,6-dienamide
CID 156877847
(4Z)-2-methyl-N-(3-methylbutyl)-3-methylidene-2-phenylhepta-4,6-dienamide;2-methylpropane
CID 156877846
(3,5-dimethylidene-4-phenylhepta-1,6-dien-4-yl)benzene
CID 155685834
[(2E,4Z)-hepta-2,4,6-trien-3-yl]benzene
CID 12628363
[(3E,4Z)-3-ethylidene-1,1,1-trifluoro-2-(trifluoromethyl)hepta-4,6-dien-2-yl]benzene
CID 126625678
2-[(3,4-dimethylphenyl)-diphenylmethyl]sulfanylethanamine
CID 71583036
2-[bis(4-methoxyphenyl)-phenylmethyl]sulfanylethanamine
CID 71339520
[(3Z)-hexa-1,3,5-trien-2-yl]iodanuidylbenzene
CID 58734719
ethane;[(3E,4Z)-3-ethylidene-1,1,1-trifluoro-2-(trifluoromethyl)hepta-4,6-dien-2-yl]benzene
CID 143793205

Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-2-methylidene-1,1-diphenylhexa-3,5-dienyl]sulfanylethanamine?
The IUPAC name of 2-[(3Z)-2-methylidene-1,1-diphenylhexa-3,5-dienyl]sulfanylethanamine (CID 143864098) is 2-[(3Z)-2-methylidene-1,1-diphenylhexa-3,5-dienyl]sulfanylethanamine.
What is the SMILES notation for 2-[(3Z)-2-methylidene-1,1-diphenylhexa-3,5-dienyl]sulfanylethanamine?
The canonical SMILES for 2-[(3Z)-2-methylidene-1,1-diphenylhexa-3,5-dienyl]sulfanylethanamine is C=C/C=C\C(=C)C(SCCN)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[(3Z)-2-methylidene-1,1-diphenylhexa-3,5-dienyl]sulfanylethanamine?
The InChIKey is BMBJLKZMYCHTDY-WCIBSUBMSA-N. The full InChI is InChI=1S/C21H23NS/c1-3-4-11-18(2)21(23-17-16-22,19-12-7-5-8-13-19)20-14-9-6-10-15-20/h3-15H,1-2,16-17,22H2/b11-4-.
What are the key properties of 2-[(3Z)-2-methylidene-1,1-diphenylhexa-3,5-dienyl]sulfanylethanamine?
2-[(3Z)-2-methylidene-1,1-diphenylhexa-3,5-dienyl]sulfanylethanamine has a molecular weight of 321.49 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-2-methylidene-1,1-diphenylhexa-3,5-dienyl]sulfanylethanamine is sourced from PubChem (CID 143864098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).