methyl 5-methyl-2-phenylsulfanylhexanoate

C14H20O2S — CID 71391857

IUPACmethyl 5-methyl-2-phenylsulfanylhexanoate
SMILESCOC(=O)C(CCC(C)C)Sc1ccccc1
InChIInChI=1S/C14H20O2S/c1-11(2)9-10-13(14(15)16-3)17-12-7-5-4-6-8-12/h4-8,11,13H,9-10H2,1-3H3
InChIKeyIFTSYYBZDGCGFM-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.76
Rot. Bonds6

About methyl 5-methyl-2-phenylsulfanylhexanoate

methyl 5-methyl-2-phenylsulfanylhexanoate (PubChem CID 71391857) has the molecular formula C14H20O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is methyl 5-methyl-2-phenylsulfanylhexanoate.

Molecular Properties

Compound Namemethyl 5-methyl-2-phenylsulfanylhexanoate
PubChem CID71391857
Molecular FormulaC14H20O2S
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC Namemethyl 5-methyl-2-phenylsulfanylhexanoate
SMILESCOC(=O)C(CCC(C)C)Sc1ccccc1
InChIInChI=1S/C14H20O2S/c1-11(2)9-10-13(14(15)16-3)17-12-7-5-4-6-8-12/h4-8,11,13H,9-10H2,1-3H3
InChIKeyIFTSYYBZDGCGFM-UHFFFAOYSA-N
XLogP3.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-2-phenylsulfanylhexanoate?
The IUPAC name of methyl 5-methyl-2-phenylsulfanylhexanoate (CID 71391857) is methyl 5-methyl-2-phenylsulfanylhexanoate.
What is the SMILES notation for methyl 5-methyl-2-phenylsulfanylhexanoate?
The canonical SMILES for methyl 5-methyl-2-phenylsulfanylhexanoate is COC(=O)C(CCC(C)C)Sc1ccccc1.
What is the InChIKey of methyl 5-methyl-2-phenylsulfanylhexanoate?
The InChIKey is IFTSYYBZDGCGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2S/c1-11(2)9-10-13(14(15)16-3)17-12-7-5-4-6-8-12/h4-8,11,13H,9-10H2,1-3H3.
What are the key properties of methyl 5-methyl-2-phenylsulfanylhexanoate?
methyl 5-methyl-2-phenylsulfanylhexanoate has a molecular weight of 252.38 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-2-phenylsulfanylhexanoate is sourced from PubChem (CID 71391857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).