methyl 7-(4-aminophenyl)sulfanylheptanoate

C14H21NO2S — CID 118515669

IUPACmethyl 7-(4-aminophenyl)sulfanylheptanoate
SMILESCOC(=O)CCCCCCSc1ccc(N)cc1
InChIInChI=1S/C14H21NO2S/c1-17-14(16)6-4-2-3-5-11-18-13-9-7-12(15)8-10-13/h7-10H,2-6,11,15H2,1H3
InChIKeyIQNUJVLFAOBYHX-UHFFFAOYSA-N
MW267.39 g/mol
LogP3.48
Rot. Bonds8

About methyl 7-(4-aminophenyl)sulfanylheptanoate

methyl 7-(4-aminophenyl)sulfanylheptanoate (PubChem CID 118515669) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is methyl 7-(4-aminophenyl)sulfanylheptanoate.

Molecular Properties

Compound Namemethyl 7-(4-aminophenyl)sulfanylheptanoate
PubChem CID118515669
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Namemethyl 7-(4-aminophenyl)sulfanylheptanoate
SMILESCOC(=O)CCCCCCSc1ccc(N)cc1
InChIInChI=1S/C14H21NO2S/c1-17-14(16)6-4-2-3-5-11-18-13-9-7-12(15)8-10-13/h7-10H,2-6,11,15H2,1H3
InChIKeyIQNUJVLFAOBYHX-UHFFFAOYSA-N
XLogP3.48
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(4-aminophenyl)sulfanylpropanoate
CID 14790237
methyl 6-(4-hydroxyphenyl)sulfanylhexanoate
CID 135365803
methyl 7-(4-chlorophenyl)sulfanylheptanoate
CID 10334222
methyl 6-(4-fluorophenyl)sulfanylhexanoate
CID 135365967
methyl 6-naphthalen-2-ylsulfanylhexanoate
CID 135366329
methyl 5-[4-(4-cyanophenyl)phenyl]sulfanylpentanoate
CID 54377298
ethane;methyl 7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanylheptanoate
CID 144961973
4-(4-aminophenyl)sulfanyl-N-methylbutanamide
CID 63890787
methyl 4-(4-methylsulfonylphenyl)sulfanylbutanoate
CID 62403473
methyl 4-[2-(4-aminophenoxy)ethylsulfanyl]butanoate
CID 82182992
ethyl 6-(4-formylphenyl)sulfanylhexanoate
CID 113384677
methyl 6-(4-aminophenyl)sulfinylhexanoate
CID 11601456

Frequently Asked Questions

What is the IUPAC name of methyl 7-(4-aminophenyl)sulfanylheptanoate?
The IUPAC name of methyl 7-(4-aminophenyl)sulfanylheptanoate (CID 118515669) is methyl 7-(4-aminophenyl)sulfanylheptanoate.
What is the SMILES notation for methyl 7-(4-aminophenyl)sulfanylheptanoate?
The canonical SMILES for methyl 7-(4-aminophenyl)sulfanylheptanoate is COC(=O)CCCCCCSc1ccc(N)cc1.
What is the InChIKey of methyl 7-(4-aminophenyl)sulfanylheptanoate?
The InChIKey is IQNUJVLFAOBYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-17-14(16)6-4-2-3-5-11-18-13-9-7-12(15)8-10-13/h7-10H,2-6,11,15H2,1H3.
What are the key properties of methyl 7-(4-aminophenyl)sulfanylheptanoate?
methyl 7-(4-aminophenyl)sulfanylheptanoate has a molecular weight of 267.39 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(4-aminophenyl)sulfanylheptanoate is sourced from PubChem (CID 118515669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).