2-[(1Z)-buta-1,3-dienyl]-1-methyl-3,3-diphenylindene-5-thiol

C26H22S — CID 170227138

IUPAC2-[(1Z)-buta-1,3-dienyl]-1-methyl-3,3-diphenylindene-5-thiol
SMILESC=C/C=C\C1=C(C)c2ccc(S)cc2C1(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H22S/c1-3-4-15-24-19(2)23-17-16-22(27)18-25(23)26(24,20-11-7-5-8-12-20)21-13-9-6-10-14-21/h3-18,27H,1H2,2H3/b15-4-
InChIKeyUIABRSYDPJUVDA-TVPGTPATSA-N
MW366.53 g/mol
LogP6.84
Rot. Bonds4

About 2-[(1Z)-buta-1,3-dienyl]-1-methyl-3,3-diphenylindene-5-thiol

2-[(1Z)-buta-1,3-dienyl]-1-methyl-3,3-diphenylindene-5-thiol (PubChem CID 170227138) has the molecular formula C26H22S and a molecular weight of 366.53 g/mol. Its IUPAC name is 2-[(1Z)-buta-1,3-dienyl]-1-methyl-3,3-diphenylindene-5-thiol.

Molecular Properties

Compound Name2-[(1Z)-buta-1,3-dienyl]-1-methyl-3,3-diphenylindene-5-thiol
PubChem CID170227138
Molecular FormulaC26H22S
Molecular Weight366.53 g/mol
Exact Mass366.14
IUPAC Name2-[(1Z)-buta-1,3-dienyl]-1-methyl-3,3-diphenylindene-5-thiol
SMILESC=C/C=C\C1=C(C)c2ccc(S)cc2C1(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H22S/c1-3-4-15-24-19(2)23-17-16-22(27)18-25(23)26(24,20-11-7-5-8-12-20)21-13-9-6-10-14-21/h3-18,27H,1H2,2H3/b15-4-
InChIKeyUIABRSYDPJUVDA-TVPGTPATSA-N
XLogP6.84
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.53
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[(1Z)-buta-1,3-dienyl]-3-methyl-1,1-diphenylindene;ethane
CID 144939111
2'-[(1Z)-buta-1,3-dienyl]-3'-methylspiro[fluorene-9,1'-indene]
CID 154561467
2-[(1Z)-buta-1,3-dienyl]-1-(4-ethylphenyl)-3-methyl-1-(4-methylphenyl)-6-phenylindene
CID 144938511
2-ethenyl-3-methyl-1,1-diphenylindene
CID 142104314
(2'E)-2,3-dimethyl-1'-methylidene-1,4-bis[(Z)-prop-1-enyl]-2'-prop-2-enylidenespiro[cyclopenta-1,3-diene-5,3'-indene]-5'-thiol
CID 143828485
2-[(1Z)-buta-1,3-dienyl]-2'-ethenyl-3-methyl-3'-[(Z)-prop-1-enyl]-1,1'-spirobi[indene]
CID 142597844
5-bromo-2-[(1Z)-3-bromobuta-1,3-dienyl]-3-methyl-1,1-diphenylindene
CID 156509289
1,2'-bis[(1Z)-buta-1,3-dienyl]-2,3'-bis(ethenyl)-3-methyl-4-[(Z)-prop-1-enyl]spiro[cyclopenta-1,3-diene-5,1'-indene]
CID 174069889
4-(9-phenylfluoren-9-yl)benzenethiol
CID 58769505
2-[2-[(Z)-but-1-en-3-ynyl]-1-methyl-3,3-diphenylinden-5-yl]-4,6-dipyridin-2-yl-1,3,5-triazine
CID 138484545
3'-[(1Z)-buta-1,3-dienyl]-2-iodo-2'-methylspiro[fluorene-9,1'-indene]
CID 89150368
2'-[(1Z)-buta-1,3-dienyl]-3'-methyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]-N-triphenylen-1-ylspiro[fluorene-9,1'-indene]-2-amine
CID 130311375

Frequently Asked Questions

What is the IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-1-methyl-3,3-diphenylindene-5-thiol?
The IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-1-methyl-3,3-diphenylindene-5-thiol (CID 170227138) is 2-[(1Z)-buta-1,3-dienyl]-1-methyl-3,3-diphenylindene-5-thiol.
What is the SMILES notation for 2-[(1Z)-buta-1,3-dienyl]-1-methyl-3,3-diphenylindene-5-thiol?
The canonical SMILES for 2-[(1Z)-buta-1,3-dienyl]-1-methyl-3,3-diphenylindene-5-thiol is C=C/C=C\C1=C(C)c2ccc(S)cc2C1(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[(1Z)-buta-1,3-dienyl]-1-methyl-3,3-diphenylindene-5-thiol?
The InChIKey is UIABRSYDPJUVDA-TVPGTPATSA-N. The full InChI is InChI=1S/C26H22S/c1-3-4-15-24-19(2)23-17-16-22(27)18-25(23)26(24,20-11-7-5-8-12-20)21-13-9-6-10-14-21/h3-18,27H,1H2,2H3/b15-4-.
What are the key properties of 2-[(1Z)-buta-1,3-dienyl]-1-methyl-3,3-diphenylindene-5-thiol?
2-[(1Z)-buta-1,3-dienyl]-1-methyl-3,3-diphenylindene-5-thiol has a molecular weight of 366.53 g/mol, XLogP of 6.84, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z)-buta-1,3-dienyl]-1-methyl-3,3-diphenylindene-5-thiol is sourced from PubChem (CID 170227138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).