methyl 6-butylsulfanylhexanoate

C11H22O2S — CID 158863946

IUPACmethyl 6-butylsulfanylhexanoate
SMILESCCCCSCCCCCC(=O)OC
InChIInChI=1S/C11H22O2S/c1-3-4-9-14-10-7-5-6-8-11(12)13-2/h3-10H2,1-2H3
InChIKeyPXCRRYYZCSAZNO-UHFFFAOYSA-N
MW218.36 g/mol
LogP3.25
Rot. Bonds9

About methyl 6-butylsulfanylhexanoate

methyl 6-butylsulfanylhexanoate (PubChem CID 158863946) has the molecular formula C11H22O2S and a molecular weight of 218.36 g/mol. Its IUPAC name is methyl 6-butylsulfanylhexanoate.

Molecular Properties

Compound Namemethyl 6-butylsulfanylhexanoate
PubChem CID158863946
Molecular FormulaC11H22O2S
Molecular Weight218.36 g/mol
Exact Mass218.13
IUPAC Namemethyl 6-butylsulfanylhexanoate
SMILESCCCCSCCCCCC(=O)OC
InChIInChI=1S/C11H22O2S/c1-3-4-9-14-10-7-5-6-8-11(12)13-2/h3-10H2,1-2H3
InChIKeyPXCRRYYZCSAZNO-UHFFFAOYSA-N
XLogP3.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.36
LogP ≤ 53.25
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 13-butylsulfanyltridecanoate
CID 91736181
methyl 9-(nonylsulfanylmethylsulfanyl)nonanoate
CID 170331817
methyl 3-octadecylsulfanylpropanoate
CID 13036424
methyl heptadecanoate
CID 15609
methyl tetradecanoate
CID 89052795
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883
methyl 11-(2-aminoethylsulfanyl)undecanoate
CID 102429675
methyl heptanoate;dihydrochloride
CID 140971064
CID 159528754
CID 159528754
methyl nonanoate;hydrochloride
CID 141151355
methanol;methyl decanoate
CID 174459243

Frequently Asked Questions

What is the IUPAC name of methyl 6-butylsulfanylhexanoate?
The IUPAC name of methyl 6-butylsulfanylhexanoate (CID 158863946) is methyl 6-butylsulfanylhexanoate.
What is the SMILES notation for methyl 6-butylsulfanylhexanoate?
The canonical SMILES for methyl 6-butylsulfanylhexanoate is CCCCSCCCCCC(=O)OC.
What is the InChIKey of methyl 6-butylsulfanylhexanoate?
The InChIKey is PXCRRYYZCSAZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O2S/c1-3-4-9-14-10-7-5-6-8-11(12)13-2/h3-10H2,1-2H3.
What are the key properties of methyl 6-butylsulfanylhexanoate?
methyl 6-butylsulfanylhexanoate has a molecular weight of 218.36 g/mol, XLogP of 3.25, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-butylsulfanylhexanoate is sourced from PubChem (CID 158863946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).