ethyl 2-ethylsulfanyl-3-methylpent-4-enoate

C10H18O2S — CID 24974599

IUPACethyl 2-ethylsulfanyl-3-methylpent-4-enoate
SMILESC=CC(C)C(SCC)C(=O)OCC
InChIInChI=1S/C10H18O2S/c1-5-8(4)9(13-7-3)10(11)12-6-2/h5,8-9H,1,6-7H2,2-4H3
InChIKeyVVBLQGGSPMSULO-UHFFFAOYSA-N
MW202.32 g/mol
LogP2.49
Rot. Bonds6

About ethyl 2-ethylsulfanyl-3-methylpent-4-enoate

ethyl 2-ethylsulfanyl-3-methylpent-4-enoate (PubChem CID 24974599) has the molecular formula C10H18O2S and a molecular weight of 202.32 g/mol. Its IUPAC name is ethyl 2-ethylsulfanyl-3-methylpent-4-enoate.

Molecular Properties

Compound Nameethyl 2-ethylsulfanyl-3-methylpent-4-enoate
PubChem CID24974599
Molecular FormulaC10H18O2S
Molecular Weight202.32 g/mol
Exact Mass202.10
IUPAC Nameethyl 2-ethylsulfanyl-3-methylpent-4-enoate
SMILESC=CC(C)C(SCC)C(=O)OCC
InChIInChI=1S/C10H18O2S/c1-5-8(4)9(13-7-3)10(11)12-6-2/h5,8-9H,1,6-7H2,2-4H3
InChIKeyVVBLQGGSPMSULO-UHFFFAOYSA-N
XLogP2.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethylsulfanyl-3-methylpent-4-enoate?
The IUPAC name of ethyl 2-ethylsulfanyl-3-methylpent-4-enoate (CID 24974599) is ethyl 2-ethylsulfanyl-3-methylpent-4-enoate.
What is the SMILES notation for ethyl 2-ethylsulfanyl-3-methylpent-4-enoate?
The canonical SMILES for ethyl 2-ethylsulfanyl-3-methylpent-4-enoate is C=CC(C)C(SCC)C(=O)OCC.
What is the InChIKey of ethyl 2-ethylsulfanyl-3-methylpent-4-enoate?
The InChIKey is VVBLQGGSPMSULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S/c1-5-8(4)9(13-7-3)10(11)12-6-2/h5,8-9H,1,6-7H2,2-4H3.
What are the key properties of ethyl 2-ethylsulfanyl-3-methylpent-4-enoate?
ethyl 2-ethylsulfanyl-3-methylpent-4-enoate has a molecular weight of 202.32 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethylsulfanyl-3-methylpent-4-enoate is sourced from PubChem (CID 24974599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).