methylsulfanylmethyl hex-5-enoate

C8H14O2S — CID 134861480

IUPACmethylsulfanylmethyl hex-5-enoate
SMILESC=CCCCC(=O)OCSC
InChIInChI=1S/C8H14O2S/c1-3-4-5-6-8(9)10-7-11-2/h3H,1,4-7H2,2H3
InChIKeyTUAFLXNOAOMDJV-UHFFFAOYSA-N
MW174.26 g/mol
LogP2.21
Rot. Bonds6

About methylsulfanylmethyl hex-5-enoate

methylsulfanylmethyl hex-5-enoate (PubChem CID 134861480) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is methylsulfanylmethyl hex-5-enoate.

Molecular Properties

Compound Namemethylsulfanylmethyl hex-5-enoate
PubChem CID134861480
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Namemethylsulfanylmethyl hex-5-enoate
SMILESC=CCCCC(=O)OCSC
InChIInChI=1S/C8H14O2S/c1-3-4-5-6-8(9)10-7-11-2/h3H,1,4-7H2,2H3
InChIKeyTUAFLXNOAOMDJV-UHFFFAOYSA-N
XLogP2.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methylsulfanylmethyl hex-5-enoate?
The IUPAC name of methylsulfanylmethyl hex-5-enoate (CID 134861480) is methylsulfanylmethyl hex-5-enoate.
What is the SMILES notation for methylsulfanylmethyl hex-5-enoate?
The canonical SMILES for methylsulfanylmethyl hex-5-enoate is C=CCCCC(=O)OCSC.
What is the InChIKey of methylsulfanylmethyl hex-5-enoate?
The InChIKey is TUAFLXNOAOMDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c1-3-4-5-6-8(9)10-7-11-2/h3H,1,4-7H2,2H3.
What are the key properties of methylsulfanylmethyl hex-5-enoate?
methylsulfanylmethyl hex-5-enoate has a molecular weight of 174.26 g/mol, XLogP of 2.21, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfanylmethyl hex-5-enoate is sourced from PubChem (CID 134861480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).