ethyl 2-[(E)-4-methylpent-2-enyl]sulfanylacetate

C10H18O2S — CID 21027168

IUPACethyl 2-[(E)-4-methylpent-2-enyl]sulfanylacetate
SMILESCCOC(=O)CSC/C=C/C(C)C
InChIInChI=1S/C10H18O2S/c1-4-12-10(11)8-13-7-5-6-9(2)3/h5-6,9H,4,7-8H2,1-3H3/b6-5+
InChIKeyDIAQMLTWVGDFNM-AATRIKPKSA-N
MW202.32 g/mol
LogP2.49
Rot. Bonds6

About ethyl 2-[(E)-4-methylpent-2-enyl]sulfanylacetate

ethyl 2-[(E)-4-methylpent-2-enyl]sulfanylacetate (PubChem CID 21027168) has the molecular formula C10H18O2S and a molecular weight of 202.32 g/mol. Its IUPAC name is ethyl 2-[(E)-4-methylpent-2-enyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[(E)-4-methylpent-2-enyl]sulfanylacetate
PubChem CID21027168
Molecular FormulaC10H18O2S
Molecular Weight202.32 g/mol
Exact Mass202.10
IUPAC Nameethyl 2-[(E)-4-methylpent-2-enyl]sulfanylacetate
SMILESCCOC(=O)CSC/C=C/C(C)C
InChIInChI=1S/C10H18O2S/c1-4-12-10(11)8-13-7-5-6-9(2)3/h5-6,9H,4,7-8H2,1-3H3/b6-5+
InChIKeyDIAQMLTWVGDFNM-AATRIKPKSA-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(E)-4-methylpent-2-enyl]sulfanylacetate?
The IUPAC name of ethyl 2-[(E)-4-methylpent-2-enyl]sulfanylacetate (CID 21027168) is ethyl 2-[(E)-4-methylpent-2-enyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[(E)-4-methylpent-2-enyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[(E)-4-methylpent-2-enyl]sulfanylacetate is CCOC(=O)CSC/C=C/C(C)C.
What is the InChIKey of ethyl 2-[(E)-4-methylpent-2-enyl]sulfanylacetate?
The InChIKey is DIAQMLTWVGDFNM-AATRIKPKSA-N. The full InChI is InChI=1S/C10H18O2S/c1-4-12-10(11)8-13-7-5-6-9(2)3/h5-6,9H,4,7-8H2,1-3H3/b6-5+.
What are the key properties of ethyl 2-[(E)-4-methylpent-2-enyl]sulfanylacetate?
ethyl 2-[(E)-4-methylpent-2-enyl]sulfanylacetate 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-[(E)-4-methylpent-2-enyl]sulfanylacetate is sourced from PubChem (CID 21027168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).