methyl 4-methyl-3-sulfanylhexanoate

C8H16O2S — CID 54018196

IUPACmethyl 4-methyl-3-sulfanylhexanoate
SMILESCCC(C)C(S)CC(=O)OC
InChIInChI=1S/C8H16O2S/c1-4-6(2)7(11)5-8(9)10-3/h6-7,11H,4-5H2,1-3H3
InChIKeyKXBMUOIESWZZQC-UHFFFAOYSA-N
MW176.28 g/mol
LogP1.89
Rot. Bonds4

About methyl 4-methyl-3-sulfanylhexanoate

methyl 4-methyl-3-sulfanylhexanoate (PubChem CID 54018196) has the molecular formula C8H16O2S and a molecular weight of 176.28 g/mol. Its IUPAC name is methyl 4-methyl-3-sulfanylhexanoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-sulfanylhexanoate
PubChem CID54018196
Molecular FormulaC8H16O2S
Molecular Weight176.28 g/mol
Exact Mass176.09
IUPAC Namemethyl 4-methyl-3-sulfanylhexanoate
SMILESCCC(C)C(S)CC(=O)OC
InChIInChI=1S/C8H16O2S/c1-4-6(2)7(11)5-8(9)10-3/h6-7,11H,4-5H2,1-3H3
InChIKeyKXBMUOIESWZZQC-UHFFFAOYSA-N
XLogP1.89
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-sulfanylhexanoate?
The IUPAC name of methyl 4-methyl-3-sulfanylhexanoate (CID 54018196) is methyl 4-methyl-3-sulfanylhexanoate.
What is the SMILES notation for methyl 4-methyl-3-sulfanylhexanoate?
The canonical SMILES for methyl 4-methyl-3-sulfanylhexanoate is CCC(C)C(S)CC(=O)OC.
What is the InChIKey of methyl 4-methyl-3-sulfanylhexanoate?
The InChIKey is KXBMUOIESWZZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S/c1-4-6(2)7(11)5-8(9)10-3/h6-7,11H,4-5H2,1-3H3.
What are the key properties of methyl 4-methyl-3-sulfanylhexanoate?
methyl 4-methyl-3-sulfanylhexanoate has a molecular weight of 176.28 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-sulfanylhexanoate is sourced from PubChem (CID 54018196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).