2-(5-methyl-5-phenylhexyl)sulfanylacetaldehyde

C15H22OS — CID 173138741

IUPAC2-(5-methyl-5-phenylhexyl)sulfanylacetaldehyde
SMILESCC(C)(CCCCSCC=O)c1ccccc1
InChIInChI=1S/C15H22OS/c1-15(2,14-8-4-3-5-9-14)10-6-7-12-17-13-11-16/h3-5,8-9,11H,6-7,10,12-13H2,1-2H3
InChIKeyCUCNRKDPKAMISA-UHFFFAOYSA-N
MW250.41 g/mol
LogP4.07
Rot. Bonds8

About 2-(5-methyl-5-phenylhexyl)sulfanylacetaldehyde

2-(5-methyl-5-phenylhexyl)sulfanylacetaldehyde (PubChem CID 173138741) has the molecular formula C15H22OS and a molecular weight of 250.41 g/mol. Its IUPAC name is 2-(5-methyl-5-phenylhexyl)sulfanylacetaldehyde.

Molecular Properties

Compound Name2-(5-methyl-5-phenylhexyl)sulfanylacetaldehyde
PubChem CID173138741
Molecular FormulaC15H22OS
Molecular Weight250.41 g/mol
Exact Mass250.14
IUPAC Name2-(5-methyl-5-phenylhexyl)sulfanylacetaldehyde
SMILESCC(C)(CCCCSCC=O)c1ccccc1
InChIInChI=1S/C15H22OS/c1-15(2,14-8-4-3-5-9-14)10-6-7-12-17-13-11-16/h3-5,8-9,11H,6-7,10,12-13H2,1-2H3
InChIKeyCUCNRKDPKAMISA-UHFFFAOYSA-N
XLogP4.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-methyl-7-(6-methyl-6-phenylheptyl)sulfanylheptan-2-yl]benzene
CID 143079939
3-methyl-8-(6-methyl-6-phenylheptyl)sulfanyl-3-phenyloctanoic acid
CID 143048145
(2-methyl-6-phenylhexan-2-yl)benzene
CID 57113008
N-(3-ethylsulfanylpropyl)-2-methyl-2-phenylpropan-1-amine
CID 113373332
6-(5-carboxy-5-phenylhexyl)sulfanyl-2,2-dimethylhexanoic acid;(2Z,4Z,6Z)-octa-2,4,6-triene
CID 143048137
formic acid;2-methylbutan-2-ylbenzene
CID 158175832
[2-methyl-4-(3-methyl-3-phenylbutoxy)butan-2-yl]benzene
CID 70593938
2-methyl-2-phenylicosanal
CID 174730762
N-tert-butyl-1-deuterioformamide;1-deuterio-3-methyl-3-phenylbutan-1-one
CID 159885537
(2,3-dimethyl-7-methylsulfanyl-2-phenylheptan-3-yl)benzene
CID 170451967
N,3-dimethyl-3-phenylbutan-1-amine
CID 62966813
3-[[3-fluoro-4-(5-methyl-5-phenylhexyl)sulfanylphenyl]methylamino]propoxy-hydroxy-oxophosphanium
CID 90227906

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-5-phenylhexyl)sulfanylacetaldehyde?
The IUPAC name of 2-(5-methyl-5-phenylhexyl)sulfanylacetaldehyde (CID 173138741) is 2-(5-methyl-5-phenylhexyl)sulfanylacetaldehyde.
What is the SMILES notation for 2-(5-methyl-5-phenylhexyl)sulfanylacetaldehyde?
The canonical SMILES for 2-(5-methyl-5-phenylhexyl)sulfanylacetaldehyde is CC(C)(CCCCSCC=O)c1ccccc1.
What is the InChIKey of 2-(5-methyl-5-phenylhexyl)sulfanylacetaldehyde?
The InChIKey is CUCNRKDPKAMISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22OS/c1-15(2,14-8-4-3-5-9-14)10-6-7-12-17-13-11-16/h3-5,8-9,11H,6-7,10,12-13H2,1-2H3.
What are the key properties of 2-(5-methyl-5-phenylhexyl)sulfanylacetaldehyde?
2-(5-methyl-5-phenylhexyl)sulfanylacetaldehyde has a molecular weight of 250.41 g/mol, XLogP of 4.07, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-5-phenylhexyl)sulfanylacetaldehyde is sourced from PubChem (CID 173138741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).