methyl (E)-5-ethylsulfanyl-5-methyl-2-propan-2-ylhex-3-enoate

C13H24O2S — CID 10634068

IUPACmethyl (E)-5-ethylsulfanyl-5-methyl-2-propan-2-ylhex-3-enoate
SMILESCCSC(C)(C)/C=C/C(C(=O)OC)C(C)C
InChIInChI=1S/C13H24O2S/c1-7-16-13(4,5)9-8-11(10(2)3)12(14)15-6/h8-11H,7H2,1-6H3/b9-8+
InChIKeyDWAUCEMJSYCCRV-CMDGGOBGSA-N
MW244.40 g/mol
LogP3.52
Rot. Bonds6

About methyl (E)-5-ethylsulfanyl-5-methyl-2-propan-2-ylhex-3-enoate

methyl (E)-5-ethylsulfanyl-5-methyl-2-propan-2-ylhex-3-enoate (PubChem CID 10634068) has the molecular formula C13H24O2S and a molecular weight of 244.40 g/mol. Its IUPAC name is methyl (E)-5-ethylsulfanyl-5-methyl-2-propan-2-ylhex-3-enoate.

Molecular Properties

Compound Namemethyl (E)-5-ethylsulfanyl-5-methyl-2-propan-2-ylhex-3-enoate
PubChem CID10634068
Molecular FormulaC13H24O2S
Molecular Weight244.40 g/mol
Exact Mass244.15
IUPAC Namemethyl (E)-5-ethylsulfanyl-5-methyl-2-propan-2-ylhex-3-enoate
SMILESCCSC(C)(C)/C=C/C(C(=O)OC)C(C)C
InChIInChI=1S/C13H24O2S/c1-7-16-13(4,5)9-8-11(10(2)3)12(14)15-6/h8-11H,7H2,1-6H3/b9-8+
InChIKeyDWAUCEMJSYCCRV-CMDGGOBGSA-N
XLogP3.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.40
LogP ≤ 53.52
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 methyl (E)-5-ethylsulfanyl-5-methyl-2-propan-2-ylhex-3-enoate?
The IUPAC name of methyl (E)-5-ethylsulfanyl-5-methyl-2-propan-2-ylhex-3-enoate (CID 10634068) is methyl (E)-5-ethylsulfanyl-5-methyl-2-propan-2-ylhex-3-enoate.
What is the SMILES notation for methyl (E)-5-ethylsulfanyl-5-methyl-2-propan-2-ylhex-3-enoate?
The canonical SMILES for methyl (E)-5-ethylsulfanyl-5-methyl-2-propan-2-ylhex-3-enoate is CCSC(C)(C)/C=C/C(C(=O)OC)C(C)C.
What is the InChIKey of methyl (E)-5-ethylsulfanyl-5-methyl-2-propan-2-ylhex-3-enoate?
The InChIKey is DWAUCEMJSYCCRV-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H24O2S/c1-7-16-13(4,5)9-8-11(10(2)3)12(14)15-6/h8-11H,7H2,1-6H3/b9-8+.
What are the key properties of methyl (E)-5-ethylsulfanyl-5-methyl-2-propan-2-ylhex-3-enoate?
methyl (E)-5-ethylsulfanyl-5-methyl-2-propan-2-ylhex-3-enoate has a molecular weight of 244.40 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-ethylsulfanyl-5-methyl-2-propan-2-ylhex-3-enoate is sourced from PubChem (CID 10634068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).