methyl 6-methylsulfanylhex-5-enoate

C8H14O2S — CID 71333498

IUPACmethyl 6-methylsulfanylhex-5-enoate
SMILESCOC(=O)CCCC=CSC
InChIInChI=1S/C8H14O2S/c1-10-8(9)6-4-3-5-7-11-2/h5,7H,3-4,6H2,1-2H3
InChIKeyDTPVPFXUEGMURF-UHFFFAOYSA-N
MW174.26 g/mol
LogP2.21
Rot. Bonds5

About methyl 6-methylsulfanylhex-5-enoate

methyl 6-methylsulfanylhex-5-enoate (PubChem CID 71333498) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is methyl 6-methylsulfanylhex-5-enoate.

Molecular Properties

Compound Namemethyl 6-methylsulfanylhex-5-enoate
PubChem CID71333498
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Namemethyl 6-methylsulfanylhex-5-enoate
SMILESCOC(=O)CCCC=CSC
InChIInChI=1S/C8H14O2S/c1-10-8(9)6-4-3-5-7-11-2/h5,7H,3-4,6H2,1-2H3
InChIKeyDTPVPFXUEGMURF-UHFFFAOYSA-N
XLogP2.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 52.21
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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Frequently Asked Questions

What is the IUPAC name of methyl 6-methylsulfanylhex-5-enoate?
The IUPAC name of methyl 6-methylsulfanylhex-5-enoate (CID 71333498) is methyl 6-methylsulfanylhex-5-enoate.
What is the SMILES notation for methyl 6-methylsulfanylhex-5-enoate?
The canonical SMILES for methyl 6-methylsulfanylhex-5-enoate is COC(=O)CCCC=CSC.
What is the InChIKey of methyl 6-methylsulfanylhex-5-enoate?
The InChIKey is DTPVPFXUEGMURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c1-10-8(9)6-4-3-5-7-11-2/h5,7H,3-4,6H2,1-2H3.
What are the key properties of methyl 6-methylsulfanylhex-5-enoate?
methyl 6-methylsulfanylhex-5-enoate has a molecular weight of 174.26 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methylsulfanylhex-5-enoate is sourced from PubChem (CID 71333498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).