methyl 2-hexylsulfanylacetate

C9H18O2S — CID 12820437

IUPACmethyl 2-hexylsulfanylacetate
SMILESCCCCCCSCC(=O)OC
InChIInChI=1S/C9H18O2S/c1-3-4-5-6-7-12-8-9(10)11-2/h3-8H2,1-2H3
InChIKeyXRZZZUYVZIVKQM-UHFFFAOYSA-N
MW190.31 g/mol
LogP2.47
Rot. Bonds7

About methyl 2-hexylsulfanylacetate

methyl 2-hexylsulfanylacetate (PubChem CID 12820437) has the molecular formula C9H18O2S and a molecular weight of 190.31 g/mol. Its IUPAC name is methyl 2-hexylsulfanylacetate.

Molecular Properties

Compound Namemethyl 2-hexylsulfanylacetate
PubChem CID12820437
Molecular FormulaC9H18O2S
Molecular Weight190.31 g/mol
Exact Mass190.10
IUPAC Namemethyl 2-hexylsulfanylacetate
SMILESCCCCCCSCC(=O)OC
InChIInChI=1S/C9H18O2S/c1-3-4-5-6-7-12-8-9(10)11-2/h3-8H2,1-2H3
InChIKeyXRZZZUYVZIVKQM-UHFFFAOYSA-N
XLogP2.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 52.47
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 2-(9-bromononylsulfanyl)acetate
CID 118535145
methyl 3-octadecylsulfanylpropanoate
CID 13036424
methyl 2-(7,7-difluoroheptylsulfanyl)acetate
CID 123810834
tris[(2-hexadecylsulfanylacetyl)oxy]stannyl 2-hexadecylsulfanylacetate
CID 139725694
methyl 4-butylsulfanyl-3-oxobutanoate
CID 14002636
methyl 9-(nonylsulfanylmethylsulfanyl)nonanoate
CID 170331817
methyl 6-butylsulfanylhexanoate
CID 158863946
methyl 13-butylsulfanyltridecanoate
CID 91736181
methyl 2-(5-oxohexylsulfanyl)acetate
CID 43793928
methyl 2-(3-iodopropylsulfanyl)acetate
CID 22999060
[(2-hexylsulfanylacetyl)oxy-dioctylstannyl] 2-hexylsulfanylacetate
CID 139892414
[butyl-bis[(2-octylsulfanylacetyl)oxy]stannyl] 2-octylsulfanylacetate
CID 139668459

Frequently Asked Questions

What is the IUPAC name of methyl 2-hexylsulfanylacetate?
The IUPAC name of methyl 2-hexylsulfanylacetate (CID 12820437) is methyl 2-hexylsulfanylacetate.
What is the SMILES notation for methyl 2-hexylsulfanylacetate?
The canonical SMILES for methyl 2-hexylsulfanylacetate is CCCCCCSCC(=O)OC.
What is the InChIKey of methyl 2-hexylsulfanylacetate?
The InChIKey is XRZZZUYVZIVKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2S/c1-3-4-5-6-7-12-8-9(10)11-2/h3-8H2,1-2H3.
What are the key properties of methyl 2-hexylsulfanylacetate?
methyl 2-hexylsulfanylacetate has a molecular weight of 190.31 g/mol, XLogP of 2.47, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hexylsulfanylacetate is sourced from PubChem (CID 12820437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).