methyl 6-[4-(dimethylamino)phenyl]sulfinylhexanoate

C15H23NO3S — CID 10017544

IUPACmethyl 6-[4-(dimethylamino)phenyl]sulfinylhexanoate
SMILESCOC(=O)CCCCCS(=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C15H23NO3S/c1-16(2)13-8-10-14(11-9-13)20(18)12-6-4-5-7-15(17)19-3/h8-11H,4-7,12H2,1-3H3
InChIKeyMPCAEFPIBYQDKE-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.59
Rot. Bonds8

About methyl 6-[4-(dimethylamino)phenyl]sulfinylhexanoate

methyl 6-[4-(dimethylamino)phenyl]sulfinylhexanoate (PubChem CID 10017544) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is methyl 6-[4-(dimethylamino)phenyl]sulfinylhexanoate.

Molecular Properties

Compound Namemethyl 6-[4-(dimethylamino)phenyl]sulfinylhexanoate
PubChem CID10017544
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Namemethyl 6-[4-(dimethylamino)phenyl]sulfinylhexanoate
SMILESCOC(=O)CCCCCS(=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C15H23NO3S/c1-16(2)13-8-10-14(11-9-13)20(18)12-6-4-5-7-15(17)19-3/h8-11H,4-7,12H2,1-3H3
InChIKeyMPCAEFPIBYQDKE-UHFFFAOYSA-N
XLogP2.59
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-(4-aminophenyl)sulfinylhexanoate
CID 11601456
methyl 4-[4-(dimethylamino)anilino]butanoate
CID 43617051
7-methoxy-7-oxoheptane-1-sulfinic acid
CID 57101482
hydroxylamine;7-[(S)-(4-methoxyphenyl)sulfinyl]heptanoic acid
CID 70154736
methyl 6-[(S)-(4-methylphenyl)sulfinyl]-5-oxohexanoate
CID 14889052
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565
dimethyl tricosanedioate
CID 12632762
methyl 8-ethylsulfinyloctanoate
CID 101238257
methyl 6-[(S)-benzhydrylsulfinyl]hexanoate
CID 170567115
methyl 4-[[3-(dimethylamino)benzoyl]-methylamino]butanoate
CID 60714423
methyl (5S)-5-hydroxy-6-(4-methylphenyl)sulfinylhexanoate
CID 141448734

Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-(dimethylamino)phenyl]sulfinylhexanoate?
The IUPAC name of methyl 6-[4-(dimethylamino)phenyl]sulfinylhexanoate (CID 10017544) is methyl 6-[4-(dimethylamino)phenyl]sulfinylhexanoate.
What is the SMILES notation for methyl 6-[4-(dimethylamino)phenyl]sulfinylhexanoate?
The canonical SMILES for methyl 6-[4-(dimethylamino)phenyl]sulfinylhexanoate is COC(=O)CCCCCS(=O)c1ccc(N(C)C)cc1.
What is the InChIKey of methyl 6-[4-(dimethylamino)phenyl]sulfinylhexanoate?
The InChIKey is MPCAEFPIBYQDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-16(2)13-8-10-14(11-9-13)20(18)12-6-4-5-7-15(17)19-3/h8-11H,4-7,12H2,1-3H3.
What are the key properties of methyl 6-[4-(dimethylamino)phenyl]sulfinylhexanoate?
methyl 6-[4-(dimethylamino)phenyl]sulfinylhexanoate has a molecular weight of 297.42 g/mol, XLogP of 2.59, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-(dimethylamino)phenyl]sulfinylhexanoate is sourced from PubChem (CID 10017544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).