6-sulfanyl-2-tritylhexanal

C25H26OS — CID 87059913

IUPAC6-sulfanyl-2-tritylhexanal
SMILESO=CC(CCCCS)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H26OS/c26-20-24(18-10-11-19-27)25(21-12-4-1-5-13-21,22-14-6-2-7-15-22)23-16-8-3-9-17-23/h1-9,12-17,20,24,27H,10-11,18-19H2
InChIKeyZIWHQPZYZCZMPQ-UHFFFAOYSA-N
MW374.55 g/mol
LogP5.94
Rot. Bonds9

About 6-sulfanyl-2-tritylhexanal

6-sulfanyl-2-tritylhexanal (PubChem CID 87059913) has the molecular formula C25H26OS and a molecular weight of 374.55 g/mol. Its IUPAC name is 6-sulfanyl-2-tritylhexanal.

Molecular Properties

Compound Name6-sulfanyl-2-tritylhexanal
PubChem CID87059913
Molecular FormulaC25H26OS
Molecular Weight374.55 g/mol
Exact Mass374.17
IUPAC Name6-sulfanyl-2-tritylhexanal
SMILESO=CC(CCCCS)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H26OS/c26-20-24(18-10-11-19-27)25(21-12-4-1-5-13-21,22-14-6-2-7-15-22)23-16-8-3-9-17-23/h1-9,12-17,20,24,27H,10-11,18-19H2
InChIKeyZIWHQPZYZCZMPQ-UHFFFAOYSA-N
XLogP5.94
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.55
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

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14-phenyl-14-(1-phenyl-2-sulfanylethyl)hexacosane-1,13,26-trithiol
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9,9,9-triphenyl-2,6,8-tris(sulfanyl)nonanoic acid
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(2-butyl-1,1-diphenyldecyl)benzene
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(1,2,6,7-tetraisocyanato-1,7,7-triphenylheptyl)benzene
CID 175083414
3-[(2-methyl-2-phenylpropyl)amino]propane-1-thiol
CID 115225308
(1,1-dichloro-2-ethenyldecyl)benzene
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(2S)-2-benzyl-3,3-dimethylbutanal
CID 12021277
4,4,4-triphenyl-3-sulfanylbutanoic acid
CID 56983264
1,1,1-triphenylhexan-2-amine
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2-bromo-5-phenylpentanal
CID 121216418

Frequently Asked Questions

What is the IUPAC name of 6-sulfanyl-2-tritylhexanal?
The IUPAC name of 6-sulfanyl-2-tritylhexanal (CID 87059913) is 6-sulfanyl-2-tritylhexanal.
What is the SMILES notation for 6-sulfanyl-2-tritylhexanal?
The canonical SMILES for 6-sulfanyl-2-tritylhexanal is O=CC(CCCCS)C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 6-sulfanyl-2-tritylhexanal?
The InChIKey is ZIWHQPZYZCZMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26OS/c26-20-24(18-10-11-19-27)25(21-12-4-1-5-13-21,22-14-6-2-7-15-22)23-16-8-3-9-17-23/h1-9,12-17,20,24,27H,10-11,18-19H2.
What are the key properties of 6-sulfanyl-2-tritylhexanal?
6-sulfanyl-2-tritylhexanal has a molecular weight of 374.55 g/mol, XLogP of 5.94, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-sulfanyl-2-tritylhexanal is sourced from PubChem (CID 87059913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).