5-(4-methylsulfanylphenyl)pentanal

C12H16OS — CID 98014049

IUPAC5-(4-methylsulfanylphenyl)pentanal
SMILESCSc1ccc(CCCCC=O)cc1
InChIInChI=1S/C12H16OS/c1-14-12-8-6-11(7-9-12)5-3-2-4-10-13/h6-10H,2-5H2,1H3
InChIKeyDRHVRFMHRLCRSB-UHFFFAOYSA-N
MW208.33 g/mol
LogP3.32
Rot. Bonds6

About 5-(4-methylsulfanylphenyl)pentanal

5-(4-methylsulfanylphenyl)pentanal (PubChem CID 98014049) has the molecular formula C12H16OS and a molecular weight of 208.33 g/mol. Its IUPAC name is 5-(4-methylsulfanylphenyl)pentanal.

Molecular Properties

Compound Name5-(4-methylsulfanylphenyl)pentanal
PubChem CID98014049
Molecular FormulaC12H16OS
Molecular Weight208.33 g/mol
Exact Mass208.09
IUPAC Name5-(4-methylsulfanylphenyl)pentanal
SMILESCSc1ccc(CCCCC=O)cc1
InChIInChI=1S/C12H16OS/c1-14-12-8-6-11(7-9-12)5-3-2-4-10-13/h6-10H,2-5H2,1H3
InChIKeyDRHVRFMHRLCRSB-UHFFFAOYSA-N
XLogP3.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 53.32
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

5-[4-(4-oxobutyl)phenyl]pentanal
CID 86059297
4-(4-methylsulfanylphenyl)butan-1-amine
CID 10559771
4-(4-methylphenyl)butanal
CID 12719282
1-(3-bromopropyl)-4-methylsulfanylbenzene
CID 53433990
9-(4-methylsulfanylphenyl)-9-oxononanal
CID 159977926
ethane;methanamine;11-phenylundecanal
CID 153398504
5-(3,4-difluorophenyl)pentanal
CID 82255703
N',N'-dimethyl-5-(4-methylsulfanylphenyl)pentanehydrazide
CID 116847805
tert-butyl 4-(5-oxopentyl)benzoate
CID 10400485
11-(3,4-difluorophenyl)undecanal
CID 123357909
2-methyl-6-(4-methylsulfanylphenyl)hexan-2-ol
CID 98015312
5-(4-diphenylphosphanylphenyl)pentanal
CID 12013218

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylsulfanylphenyl)pentanal?
The IUPAC name of 5-(4-methylsulfanylphenyl)pentanal (CID 98014049) is 5-(4-methylsulfanylphenyl)pentanal.
What is the SMILES notation for 5-(4-methylsulfanylphenyl)pentanal?
The canonical SMILES for 5-(4-methylsulfanylphenyl)pentanal is CSc1ccc(CCCCC=O)cc1.
What is the InChIKey of 5-(4-methylsulfanylphenyl)pentanal?
The InChIKey is DRHVRFMHRLCRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS/c1-14-12-8-6-11(7-9-12)5-3-2-4-10-13/h6-10H,2-5H2,1H3.
What are the key properties of 5-(4-methylsulfanylphenyl)pentanal?
5-(4-methylsulfanylphenyl)pentanal has a molecular weight of 208.33 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylsulfanylphenyl)pentanal is sourced from PubChem (CID 98014049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).