4-methyl-4-phenylsulfanylnonanoic acid

C16H24O2S — CID 90393356

IUPAC4-methyl-4-phenylsulfanylnonanoic acid
SMILESCCCCCC(C)(CCC(=O)O)Sc1ccccc1
InChIInChI=1S/C16H24O2S/c1-3-4-8-12-16(2,13-11-15(17)18)19-14-9-6-5-7-10-14/h5-7,9-10H,3-4,8,11-13H2,1-2H3,(H,17,18)
InChIKeyRHIVVJBKFXXMLT-UHFFFAOYSA-N
MW280.43 g/mol
LogP4.98
Rot. Bonds9

About 4-methyl-4-phenylsulfanylnonanoic acid

4-methyl-4-phenylsulfanylnonanoic acid (PubChem CID 90393356) has the molecular formula C16H24O2S and a molecular weight of 280.43 g/mol. Its IUPAC name is 4-methyl-4-phenylsulfanylnonanoic acid.

Molecular Properties

Compound Name4-methyl-4-phenylsulfanylnonanoic acid
PubChem CID90393356
Molecular FormulaC16H24O2S
Molecular Weight280.43 g/mol
Exact Mass280.15
IUPAC Name4-methyl-4-phenylsulfanylnonanoic acid
SMILESCCCCCC(C)(CCC(=O)O)Sc1ccccc1
InChIInChI=1S/C16H24O2S/c1-3-4-8-12-16(2,13-11-15(17)18)19-14-9-6-5-7-10-14/h5-7,9-10H,3-4,8,11-13H2,1-2H3,(H,17,18)
InChIKeyRHIVVJBKFXXMLT-UHFFFAOYSA-N
XLogP4.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.43
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tributyl-(6-carboxy-4-methyl-4-phenylsulfanylhexyl)phosphanium
CID 90393243
7-methoxy-4-methyl-7-oxo-4-phenylsulfanylheptanoic acid
CID 90393238
tributyl-[7-carboxy-5,5-bis(phenylsulfanyl)heptyl]phosphanium
CID 71532363
7-(butylamino)-7-oxo-4,4-bis(phenylsulfanyl)heptanoic acid
CID 166768173
4-[2-[4-[3-(2-carboxyethyl)-2-methyl-3-phenylpentadecan-2-yl]phenyl]propan-2-yl]-4-phenylhexadecanoic acid
CID 126649811
1,1-difluoroheptylsulfanylbenzene
CID 145149391
7-hydroxy-4,4-bis(phenylsulfanyl)heptanoic acid
CID 138548628
2-butyl-2-phenylpentanedioic acid
CID 67892428
(1,1,1-trifluoro-2-phenylsulfanyloctan-2-yl)sulfanylbenzene
CID 101038516
4-butyl-4-methylundecanoic acid
CID 134441249
calcium;hydride;octadecanoic acid;phenol
CID 173411979
2-methyl-3-(phenylsulfanylmethyl)octane-2,3-diol
CID 11076913

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-phenylsulfanylnonanoic acid?
The IUPAC name of 4-methyl-4-phenylsulfanylnonanoic acid (CID 90393356) is 4-methyl-4-phenylsulfanylnonanoic acid.
What is the SMILES notation for 4-methyl-4-phenylsulfanylnonanoic acid?
The canonical SMILES for 4-methyl-4-phenylsulfanylnonanoic acid is CCCCCC(C)(CCC(=O)O)Sc1ccccc1.
What is the InChIKey of 4-methyl-4-phenylsulfanylnonanoic acid?
The InChIKey is RHIVVJBKFXXMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2S/c1-3-4-8-12-16(2,13-11-15(17)18)19-14-9-6-5-7-10-14/h5-7,9-10H,3-4,8,11-13H2,1-2H3,(H,17,18).
What are the key properties of 4-methyl-4-phenylsulfanylnonanoic acid?
4-methyl-4-phenylsulfanylnonanoic acid has a molecular weight of 280.43 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-phenylsulfanylnonanoic acid is sourced from PubChem (CID 90393356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).