methyl 6-(2-hydroxyhexylsulfanyl)hexanoate

C13H26O3S — CID 171811962

IUPACmethyl 6-(2-hydroxyhexylsulfanyl)hexanoate
SMILESCCCCC(O)CSCCCCCC(=O)OC
InChIInChI=1S/C13H26O3S/c1-3-4-8-12(14)11-17-10-7-5-6-9-13(15)16-2/h12,14H,3-11H2,1-2H3
InChIKeyYQKHIZBUUGNRCV-UHFFFAOYSA-N
MW262.41 g/mol
LogP3.00
Rot. Bonds11

About methyl 6-(2-hydroxyhexylsulfanyl)hexanoate

methyl 6-(2-hydroxyhexylsulfanyl)hexanoate (PubChem CID 171811962) has the molecular formula C13H26O3S and a molecular weight of 262.41 g/mol. Its IUPAC name is methyl 6-(2-hydroxyhexylsulfanyl)hexanoate.

Molecular Properties

Compound Namemethyl 6-(2-hydroxyhexylsulfanyl)hexanoate
PubChem CID171811962
Molecular FormulaC13H26O3S
Molecular Weight262.41 g/mol
Exact Mass262.16
IUPAC Namemethyl 6-(2-hydroxyhexylsulfanyl)hexanoate
SMILESCCCCC(O)CSCCCCCC(=O)OC
InChIInChI=1S/C13H26O3S/c1-3-4-8-12(14)11-17-10-7-5-6-9-13(15)16-2/h12,14H,3-11H2,1-2H3
InChIKeyYQKHIZBUUGNRCV-UHFFFAOYSA-N
XLogP3.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.41
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(2-hydroxyhexylsulfanyl)hexanoate?
The IUPAC name of methyl 6-(2-hydroxyhexylsulfanyl)hexanoate (CID 171811962) is methyl 6-(2-hydroxyhexylsulfanyl)hexanoate.
What is the SMILES notation for methyl 6-(2-hydroxyhexylsulfanyl)hexanoate?
The canonical SMILES for methyl 6-(2-hydroxyhexylsulfanyl)hexanoate is CCCCC(O)CSCCCCCC(=O)OC.
What is the InChIKey of methyl 6-(2-hydroxyhexylsulfanyl)hexanoate?
The InChIKey is YQKHIZBUUGNRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O3S/c1-3-4-8-12(14)11-17-10-7-5-6-9-13(15)16-2/h12,14H,3-11H2,1-2H3.
What are the key properties of methyl 6-(2-hydroxyhexylsulfanyl)hexanoate?
methyl 6-(2-hydroxyhexylsulfanyl)hexanoate has a molecular weight of 262.41 g/mol, XLogP of 3.00, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(2-hydroxyhexylsulfanyl)hexanoate is sourced from PubChem (CID 171811962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).