4-(4-phenylheptan-4-ylsulfanyl)heptan-4-ylbenzene

C26H38S — CID 54542115

IUPAC4-(4-phenylheptan-4-ylsulfanyl)heptan-4-ylbenzene
SMILESCCCC(CCC)(SC(CCC)(CCC)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H38S/c1-5-19-25(20-6-2,23-15-11-9-12-16-23)27-26(21-7-3,22-8-4)24-17-13-10-14-18-24/h9-18H,5-8,19-22H2,1-4H3
InChIKeyZDYLQBQWSQPCMS-UHFFFAOYSA-N
MW382.66 g/mol
LogP8.71
Rot. Bonds12

About 4-(4-phenylheptan-4-ylsulfanyl)heptan-4-ylbenzene

4-(4-phenylheptan-4-ylsulfanyl)heptan-4-ylbenzene (PubChem CID 54542115) has the molecular formula C26H38S and a molecular weight of 382.66 g/mol. Its IUPAC name is 4-(4-phenylheptan-4-ylsulfanyl)heptan-4-ylbenzene.

Molecular Properties

Compound Name4-(4-phenylheptan-4-ylsulfanyl)heptan-4-ylbenzene
PubChem CID54542115
Molecular FormulaC26H38S
Molecular Weight382.66 g/mol
Exact Mass382.27
IUPAC Name4-(4-phenylheptan-4-ylsulfanyl)heptan-4-ylbenzene
SMILESCCCC(CCC)(SC(CCC)(CCC)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H38S/c1-5-19-25(20-6-2,23-15-11-9-12-16-23)27-26(21-7-3,22-8-4)24-17-13-10-14-18-24/h9-18H,5-8,19-22H2,1-4H3
InChIKeyZDYLQBQWSQPCMS-UHFFFAOYSA-N
XLogP8.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.66
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 19392003
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2-amino-2-phenylpentan-1-ol
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2-methyl-3-phenylhex-1-en-3-ol
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2-phenylpentan-2-yloxysilane
CID 123717994
1,1-diphenylpentan-1-amine
CID 10263654
tert-butylbenzene;hexane
CID 175254424
1,1-diphenylbutylbenzene;tetrabutylazanium
CID 173340312
4-propylhept-1-en-4-ylbenzene
CID 123221616

Frequently Asked Questions

What is the IUPAC name of 4-(4-phenylheptan-4-ylsulfanyl)heptan-4-ylbenzene?
The IUPAC name of 4-(4-phenylheptan-4-ylsulfanyl)heptan-4-ylbenzene (CID 54542115) is 4-(4-phenylheptan-4-ylsulfanyl)heptan-4-ylbenzene.
What is the SMILES notation for 4-(4-phenylheptan-4-ylsulfanyl)heptan-4-ylbenzene?
The canonical SMILES for 4-(4-phenylheptan-4-ylsulfanyl)heptan-4-ylbenzene is CCCC(CCC)(SC(CCC)(CCC)c1ccccc1)c1ccccc1.
What is the InChIKey of 4-(4-phenylheptan-4-ylsulfanyl)heptan-4-ylbenzene?
The InChIKey is ZDYLQBQWSQPCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38S/c1-5-19-25(20-6-2,23-15-11-9-12-16-23)27-26(21-7-3,22-8-4)24-17-13-10-14-18-24/h9-18H,5-8,19-22H2,1-4H3.
What are the key properties of 4-(4-phenylheptan-4-ylsulfanyl)heptan-4-ylbenzene?
4-(4-phenylheptan-4-ylsulfanyl)heptan-4-ylbenzene has a molecular weight of 382.66 g/mol, XLogP of 8.71, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenylheptan-4-ylsulfanyl)heptan-4-ylbenzene is sourced from PubChem (CID 54542115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).