ethane;2-[[6-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-(4-hydroxyphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl thiohypoiodite

C26H33IO2S — CID 177319518

IUPACethane;2-[[6-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-(4-hydroxyphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl thiohypoiodite
SMILESC/C=C\C(=C/C)C1CCc2cc(OCCSI)ccc2C1c1ccc(O)cc1.CC
InChIInChI=1S/C24H27IO2S.C2H6/c1-3-5-17(4-2)22-12-8-19-16-21(27-14-15-28-25)11-13-23(19)24(22)18-6-9-20(26)10-7-18;1-2/h3-7,9-11,13,16,22,24,26H,8,12,14-15H2,1-2H3;1-2H3/b5-3-,17-4+;
InChIKeyGZMFYCBMRCADAH-IEUGSGANSA-N
MW536.52 g/mol
LogP8.10
Rot. Bonds7

About ethane;2-[[6-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-(4-hydroxyphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl thiohypoiodite

ethane;2-[[6-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-(4-hydroxyphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl thiohypoiodite (PubChem CID 177319518) has the molecular formula C26H33IO2S and a molecular weight of 536.52 g/mol. Its IUPAC name is ethane;2-[[6-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-(4-hydroxyphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl thiohypoiodite.

Molecular Properties

Compound Nameethane;2-[[6-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-(4-hydroxyphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl thiohypoiodite
PubChem CID177319518
Molecular FormulaC26H33IO2S
Molecular Weight536.52 g/mol
Exact Mass536.12
IUPAC Nameethane;2-[[6-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-(4-hydroxyphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl thiohypoiodite
SMILESC/C=C\C(=C/C)C1CCc2cc(OCCSI)ccc2C1c1ccc(O)cc1.CC
InChIInChI=1S/C24H27IO2S.C2H6/c1-3-5-17(4-2)22-12-8-19-16-21(27-14-15-28-25)11-13-23(19)24(22)18-6-9-20(26)10-7-18;1-2/h3-7,9-11,13,16,22,24,26H,8,12,14-15H2,1-2H3;1-2H3/b5-3-,17-4+;
InChIKeyGZMFYCBMRCADAH-IEUGSGANSA-N
XLogP8.10
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.52
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethane;2-[[6-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-(4-hydroxyphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl thiohypoiodite with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[4-(2,6-diazaspiro[3.3]heptan-2-yl)phenyl]-6-[(2E,4Z)-hexa-2,4-dien-3-yl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 164923268
(5R,6S)-6-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 142090259
1-[4-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]piperidine-4-carbaldehyde
CID 142368214
2-[4-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]acetaldehyde;methanol
CID 142368771
4-[4-[(1R,2S)-6-hydroxy-2-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl]phenoxy]butanal
CID 134582383
5-[4-(2-aminoethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 146639747
5-(3-hydroxypropoxy)-2,3-dihydro-1H-inden-1-ol
CID 107684542
5-octoxy-2,3-dihydro-1H-inden-1-ol
CID 107684624
5-[(4-hydroxyphenyl)methoxy]-2,3-dihydro-1H-inden-1-ol
CID 107684857
(5S,6R)-6-(4-hydroxyphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 22865212
4-[(1-hydroxy-2,3-dihydro-1H-inden-5-yl)oxy]butanenitrile
CID 107684826
9-[4-[2-[(2E,4Z)-hepta-2,4-dien-3-yl]-6-[(2-methylpropan-2-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]phenyl]-1-oxa-9-azaspiro[5.5]undecane
CID 170729428

Frequently Asked Questions

What is the IUPAC name of ethane;2-[[6-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-(4-hydroxyphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl thiohypoiodite?
The IUPAC name of ethane;2-[[6-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-(4-hydroxyphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl thiohypoiodite (CID 177319518) is ethane;2-[[6-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-(4-hydroxyphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl thiohypoiodite.
What is the SMILES notation for ethane;2-[[6-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-(4-hydroxyphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl thiohypoiodite?
The canonical SMILES for ethane;2-[[6-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-(4-hydroxyphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl thiohypoiodite is C/C=C\C(=C/C)C1CCc2cc(OCCSI)ccc2C1c1ccc(O)cc1.CC.
What is the InChIKey of ethane;2-[[6-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-(4-hydroxyphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl thiohypoiodite?
The InChIKey is GZMFYCBMRCADAH-IEUGSGANSA-N. The full InChI is InChI=1S/C24H27IO2S.C2H6/c1-3-5-17(4-2)22-12-8-19-16-21(27-14-15-28-25)11-13-23(19)24(22)18-6-9-20(26)10-7-18;1-2/h3-7,9-11,13,16,22,24,26H,8,12,14-15H2,1-2H3;1-2H3/b5-3-,17-4+;.
What are the key properties of ethane;2-[[6-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-(4-hydroxyphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl thiohypoiodite?
ethane;2-[[6-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-(4-hydroxyphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl thiohypoiodite has a molecular weight of 536.52 g/mol, XLogP of 8.10, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[[6-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-(4-hydroxyphenyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]ethyl thiohypoiodite is sourced from PubChem (CID 177319518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).