(3Z,5E)-9-(2,4-ditert-butylphenyl)-6-methyl-2-methylidenenona-3,5-diene-1-thiol

C25H38S — CID 144776517

IUPAC(3Z,5E)-9-(2,4-ditert-butylphenyl)-6-methyl-2-methylidenenona-3,5-diene-1-thiol
SMILESC=C(/C=C\C=C(/C)CCCc1ccc(C(C)(C)C)cc1C(C)(C)C)CS
InChIInChI=1S/C25H38S/c1-19(11-9-13-20(2)18-26)12-10-14-21-15-16-22(24(3,4)5)17-23(21)25(6,7)8/h9,11,13,15-17,26H,2,10,12,14,18H2,1,3-8H3/b13-9-,19-11+
InChIKeyPSCCXYVNFMRIHL-FKDPSPLQSA-N
MW370.65 g/mol
LogP7.59
Rot. Bonds7

About (3Z,5E)-9-(2,4-ditert-butylphenyl)-6-methyl-2-methylidenenona-3,5-diene-1-thiol

(3Z,5E)-9-(2,4-ditert-butylphenyl)-6-methyl-2-methylidenenona-3,5-diene-1-thiol (PubChem CID 144776517) has the molecular formula C25H38S and a molecular weight of 370.65 g/mol. Its IUPAC name is (3Z,5E)-9-(2,4-ditert-butylphenyl)-6-methyl-2-methylidenenona-3,5-diene-1-thiol.

Molecular Properties

Compound Name(3Z,5E)-9-(2,4-ditert-butylphenyl)-6-methyl-2-methylidenenona-3,5-diene-1-thiol
PubChem CID144776517
Molecular FormulaC25H38S
Molecular Weight370.65 g/mol
Exact Mass370.27
IUPAC Name(3Z,5E)-9-(2,4-ditert-butylphenyl)-6-methyl-2-methylidenenona-3,5-diene-1-thiol
SMILESC=C(/C=C\C=C(/C)CCCc1ccc(C(C)(C)C)cc1C(C)(C)C)CS
InChIInChI=1S/C25H38S/c1-19(11-9-13-20(2)18-26)12-10-14-21-15-16-22(24(3,4)5)17-23(21)25(6,7)8/h9,11,13,15-17,26H,2,10,12,14,18H2,1,3-8H3/b13-9-,19-11+
InChIKeyPSCCXYVNFMRIHL-FKDPSPLQSA-N
XLogP7.59
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.65
LogP ≤ 57.59
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

4-(2,4-ditert-butylphenyl)-3-[(2,4-ditert-butylphenyl)methyl]-2,2-bis(hydroxymethyl)butane-1,3-diol
CID 141440225
3-[4-(2,4-ditert-butylphenyl)butyl]-2-[1-[2-[4-(2,4-ditert-butylphenyl)butyl]-6-hydroxy-3-(2-methylpropyl)phenyl]ethyl]-4-(2-methylpropyl)phenol
CID 150861035
2-(2,4-ditert-butylphenyl)ethanesulfonic acid
CID 87653865
(2,4-ditert-butylphenyl)methanamine
CID 174492091
1-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(2,4-ditert-butylphenyl)propan-1-one
CID 118518907
2-(2,4-ditert-butylphenyl)acetamide
CID 134462410
1,4-ditert-butyl-2-[3-(4-tert-butylphenyl)propyl]benzene
CID 101326735
4-(4-tert-butyl-2-methylphenyl)butanoic acid
CID 82496433
4-(4-tert-butyl-2-methylphenyl)-N'-methylbutanehydrazide
CID 116846533
4-(5-tert-butyl-2-methylphenyl)butane-1-thiol
CID 94686954
4-tert-butyl-1-(3,3-dimethylbutyl)-2-(trifluoromethyl)benzene
CID 168747742
CID 143036156
CID 143036156

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-9-(2,4-ditert-butylphenyl)-6-methyl-2-methylidenenona-3,5-diene-1-thiol?
The IUPAC name of (3Z,5E)-9-(2,4-ditert-butylphenyl)-6-methyl-2-methylidenenona-3,5-diene-1-thiol (CID 144776517) is (3Z,5E)-9-(2,4-ditert-butylphenyl)-6-methyl-2-methylidenenona-3,5-diene-1-thiol.
What is the SMILES notation for (3Z,5E)-9-(2,4-ditert-butylphenyl)-6-methyl-2-methylidenenona-3,5-diene-1-thiol?
The canonical SMILES for (3Z,5E)-9-(2,4-ditert-butylphenyl)-6-methyl-2-methylidenenona-3,5-diene-1-thiol is C=C(/C=C\C=C(/C)CCCc1ccc(C(C)(C)C)cc1C(C)(C)C)CS.
What is the InChIKey of (3Z,5E)-9-(2,4-ditert-butylphenyl)-6-methyl-2-methylidenenona-3,5-diene-1-thiol?
The InChIKey is PSCCXYVNFMRIHL-FKDPSPLQSA-N. The full InChI is InChI=1S/C25H38S/c1-19(11-9-13-20(2)18-26)12-10-14-21-15-16-22(24(3,4)5)17-23(21)25(6,7)8/h9,11,13,15-17,26H,2,10,12,14,18H2,1,3-8H3/b13-9-,19-11+.
What are the key properties of (3Z,5E)-9-(2,4-ditert-butylphenyl)-6-methyl-2-methylidenenona-3,5-diene-1-thiol?
(3Z,5E)-9-(2,4-ditert-butylphenyl)-6-methyl-2-methylidenenona-3,5-diene-1-thiol has a molecular weight of 370.65 g/mol, XLogP of 7.59, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-9-(2,4-ditert-butylphenyl)-6-methyl-2-methylidenenona-3,5-diene-1-thiol is sourced from PubChem (CID 144776517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).