methyl 7-(4-chlorophenyl)sulfanylheptanoate

C14H19ClO2S — CID 10334222

IUPACmethyl 7-(4-chlorophenyl)sulfanylheptanoate
SMILESCOC(=O)CCCCCCSc1ccc(Cl)cc1
InChIInChI=1S/C14H19ClO2S/c1-17-14(16)6-4-2-3-5-11-18-13-9-7-12(15)8-10-13/h7-10H,2-6,11H2,1H3
InChIKeyUSFDFVUHVMNZLV-UHFFFAOYSA-N
MW286.82 g/mol
LogP4.56
Rot. Bonds8

About methyl 7-(4-chlorophenyl)sulfanylheptanoate

methyl 7-(4-chlorophenyl)sulfanylheptanoate (PubChem CID 10334222) has the molecular formula C14H19ClO2S and a molecular weight of 286.82 g/mol. Its IUPAC name is methyl 7-(4-chlorophenyl)sulfanylheptanoate.

Molecular Properties

Compound Namemethyl 7-(4-chlorophenyl)sulfanylheptanoate
PubChem CID10334222
Molecular FormulaC14H19ClO2S
Molecular Weight286.82 g/mol
Exact Mass286.08
IUPAC Namemethyl 7-(4-chlorophenyl)sulfanylheptanoate
SMILESCOC(=O)CCCCCCSc1ccc(Cl)cc1
InChIInChI=1S/C14H19ClO2S/c1-17-14(16)6-4-2-3-5-11-18-13-9-7-12(15)8-10-13/h7-10H,2-6,11H2,1H3
InChIKeyUSFDFVUHVMNZLV-UHFFFAOYSA-N
XLogP4.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.82
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-(4-hydroxyphenyl)sulfanylhexanoate
CID 135365803
methyl 7-(4-aminophenyl)sulfanylheptanoate
CID 118515669
methyl 6-(4-fluorophenyl)sulfanylhexanoate
CID 135365967
methyl 6-naphthalen-2-ylsulfanylhexanoate
CID 135366329
methyl 2-[4-(4-chlorophenyl)sulfanylbutanoyl-methylamino]acetate
CID 43407471
methyl 5-[4-(4-cyanophenyl)phenyl]sulfanylpentanoate
CID 54377298
ethane;methyl 7-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanylheptanoate
CID 144961973
methyl 4-(4-methylsulfonylphenyl)sulfanylbutanoate
CID 62403473
methyl 3-(4-aminophenyl)sulfanylpropanoate
CID 14790237
ethyl 2-[4-(4-chlorophenyl)sulfanylbutanoylamino]acetate
CID 60811652
methyl 3-[[N-[2-(4-chlorophenyl)sulfanylethyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111371923
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-(4-chlorophenyl)sulfanylbutanoate
CID 7191769

Frequently Asked Questions

What is the IUPAC name of methyl 7-(4-chlorophenyl)sulfanylheptanoate?
The IUPAC name of methyl 7-(4-chlorophenyl)sulfanylheptanoate (CID 10334222) is methyl 7-(4-chlorophenyl)sulfanylheptanoate.
What is the SMILES notation for methyl 7-(4-chlorophenyl)sulfanylheptanoate?
The canonical SMILES for methyl 7-(4-chlorophenyl)sulfanylheptanoate is COC(=O)CCCCCCSc1ccc(Cl)cc1.
What is the InChIKey of methyl 7-(4-chlorophenyl)sulfanylheptanoate?
The InChIKey is USFDFVUHVMNZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO2S/c1-17-14(16)6-4-2-3-5-11-18-13-9-7-12(15)8-10-13/h7-10H,2-6,11H2,1H3.
What are the key properties of methyl 7-(4-chlorophenyl)sulfanylheptanoate?
methyl 7-(4-chlorophenyl)sulfanylheptanoate has a molecular weight of 286.82 g/mol, XLogP of 4.56, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(4-chlorophenyl)sulfanylheptanoate is sourced from PubChem (CID 10334222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).