6-(3-propan-2-ylsulfanylphenyl)hexanal

C15H22OS — CID 54332377

IUPAC6-(3-propan-2-ylsulfanylphenyl)hexanal
SMILESCC(C)Sc1cccc(CCCCCC=O)c1
InChIInChI=1S/C15H22OS/c1-13(2)17-15-10-7-9-14(12-15)8-5-3-4-6-11-16/h7,9-13H,3-6,8H2,1-2H3
InChIKeyIBSGVUJATGFLDN-UHFFFAOYSA-N
MW250.41 g/mol
LogP4.49
Rot. Bonds8

About 6-(3-propan-2-ylsulfanylphenyl)hexanal

6-(3-propan-2-ylsulfanylphenyl)hexanal (PubChem CID 54332377) has the molecular formula C15H22OS and a molecular weight of 250.41 g/mol. Its IUPAC name is 6-(3-propan-2-ylsulfanylphenyl)hexanal.

Molecular Properties

Compound Name6-(3-propan-2-ylsulfanylphenyl)hexanal
PubChem CID54332377
Molecular FormulaC15H22OS
Molecular Weight250.41 g/mol
Exact Mass250.14
IUPAC Name6-(3-propan-2-ylsulfanylphenyl)hexanal
SMILESCC(C)Sc1cccc(CCCCCC=O)c1
InChIInChI=1S/C15H22OS/c1-13(2)17-15-10-7-9-14(12-15)8-5-3-4-6-11-16/h7,9-13H,3-6,8H2,1-2H3
InChIKeyIBSGVUJATGFLDN-UHFFFAOYSA-N
XLogP4.49
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 ≤ 54.49
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

7-(3-methoxyphenyl)heptanal
CID 86640154
8-(3-acetylphenyl)octanal
CID 177486037
5-(3-aminophenyl)pentanal
CID 54510654
3-(12-oxododecyl)benzoic acid
CID 87632066
ethane;methanamine;11-phenylundecanal
CID 153398504
2-(3-propan-2-ylsulfanylphenyl)acetic acid
CID 105425695
methyl 3-(5-oxopentyl)benzoate
CID 13244315
5-(4-methylsulfanylphenyl)pentanal
CID 98014049
4-(3-methoxyphenyl)butanal
CID 10821200
5-[4-(4-oxobutyl)phenyl]pentanal
CID 86059297
[3-(5-oxopentyl)phenyl] propanoate
CID 54228537
11-(3,4-difluorophenyl)undecanal
CID 123357909

Frequently Asked Questions

What is the IUPAC name of 6-(3-propan-2-ylsulfanylphenyl)hexanal?
The IUPAC name of 6-(3-propan-2-ylsulfanylphenyl)hexanal (CID 54332377) is 6-(3-propan-2-ylsulfanylphenyl)hexanal.
What is the SMILES notation for 6-(3-propan-2-ylsulfanylphenyl)hexanal?
The canonical SMILES for 6-(3-propan-2-ylsulfanylphenyl)hexanal is CC(C)Sc1cccc(CCCCCC=O)c1.
What is the InChIKey of 6-(3-propan-2-ylsulfanylphenyl)hexanal?
The InChIKey is IBSGVUJATGFLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22OS/c1-13(2)17-15-10-7-9-14(12-15)8-5-3-4-6-11-16/h7,9-13H,3-6,8H2,1-2H3.
What are the key properties of 6-(3-propan-2-ylsulfanylphenyl)hexanal?
6-(3-propan-2-ylsulfanylphenyl)hexanal has a molecular weight of 250.41 g/mol, XLogP of 4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-propan-2-ylsulfanylphenyl)hexanal is sourced from PubChem (CID 54332377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).