methyl 2-methylsulfanylhexanoate

C8H16O2S — CID 115659192

IUPACmethyl 2-methylsulfanylhexanoate
SMILESCCCCC(SC)C(=O)OC
InChIInChI=1S/C8H16O2S/c1-4-5-6-7(11-3)8(9)10-2/h7H,4-6H2,1-3H3
InChIKeyWVOPIXDZRHGUGU-UHFFFAOYSA-N
MW176.28 g/mol
LogP2.08
Rot. Bonds5

About methyl 2-methylsulfanylhexanoate

methyl 2-methylsulfanylhexanoate (PubChem CID 115659192) has the molecular formula C8H16O2S and a molecular weight of 176.28 g/mol. Its IUPAC name is methyl 2-methylsulfanylhexanoate.

Molecular Properties

Compound Namemethyl 2-methylsulfanylhexanoate
PubChem CID115659192
Molecular FormulaC8H16O2S
Molecular Weight176.28 g/mol
Exact Mass176.09
IUPAC Namemethyl 2-methylsulfanylhexanoate
SMILESCCCCC(SC)C(=O)OC
InChIInChI=1S/C8H16O2S/c1-4-5-6-7(11-3)8(9)10-2/h7H,4-6H2,1-3H3
InChIKeyWVOPIXDZRHGUGU-UHFFFAOYSA-N
XLogP2.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(3-methylbutan-2-ylsulfanyl)hexanoate
CID 103706172
dimethyl 2-methylsulfanylnonanedioate
CID 71363521
methyl (2R,3R)-3-hydroxy-2-methylsulfanylheptanoate
CID 14897974
methyl 2-phenylsulfanylhexanoate
CID 12957041
methyl (2S)-2-aminohexanoate
CID 7018840
methyl 2-pyrimidin-2-ylsulfanylhexanoate
CID 115608236
methyl 2-(oxan-4-ylsulfanyl)hexanoate
CID 115766569
methyl 2-(5,5-difluorohexylsulfanyl)hexanoate
CID 87341372
methyl 2-(6-fluorohexylsulfanyl)heptanoate
CID 87342235
3-methylsulfanyldecan-2-one
CID 13111915
methyl 2-(3,4-difluorophenyl)sulfanylhexanoate
CID 112692873
dimethyl 2-[(3R)-hept-1-en-3-yl]propanedioate
CID 14170343

Frequently Asked Questions

What is the IUPAC name of methyl 2-methylsulfanylhexanoate?
The IUPAC name of methyl 2-methylsulfanylhexanoate (CID 115659192) is methyl 2-methylsulfanylhexanoate.
What is the SMILES notation for methyl 2-methylsulfanylhexanoate?
The canonical SMILES for methyl 2-methylsulfanylhexanoate is CCCCC(SC)C(=O)OC.
What is the InChIKey of methyl 2-methylsulfanylhexanoate?
The InChIKey is WVOPIXDZRHGUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S/c1-4-5-6-7(11-3)8(9)10-2/h7H,4-6H2,1-3H3.
What are the key properties of methyl 2-methylsulfanylhexanoate?
methyl 2-methylsulfanylhexanoate has a molecular weight of 176.28 g/mol, XLogP of 2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylsulfanylhexanoate is sourced from PubChem (CID 115659192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).