prop-2-enylsulfanyl 2-methylidenehex-5-enoate

C10H14O2S — CID 90200975

IUPACprop-2-enylsulfanyl 2-methylidenehex-5-enoate
SMILESC=CCCC(=C)C(=O)OSCC=C
InChIInChI=1S/C10H14O2S/c1-4-6-7-9(3)10(11)12-13-8-5-2/h4-5H,1-3,6-8H2
InChIKeySYONUZWTFCKNLU-UHFFFAOYSA-N
MW198.29 g/mol
LogP2.89
Rot. Bonds7

About prop-2-enylsulfanyl 2-methylidenehex-5-enoate

prop-2-enylsulfanyl 2-methylidenehex-5-enoate (PubChem CID 90200975) has the molecular formula C10H14O2S and a molecular weight of 198.29 g/mol. Its IUPAC name is prop-2-enylsulfanyl 2-methylidenehex-5-enoate.

Molecular Properties

Compound Nameprop-2-enylsulfanyl 2-methylidenehex-5-enoate
PubChem CID90200975
Molecular FormulaC10H14O2S
Molecular Weight198.29 g/mol
Exact Mass198.07
IUPAC Nameprop-2-enylsulfanyl 2-methylidenehex-5-enoate
SMILESC=CCCC(=C)C(=O)OSCC=C
InChIInChI=1S/C10H14O2S/c1-4-6-7-9(3)10(11)12-13-8-5-2/h4-5H,1-3,6-8H2
InChIKeySYONUZWTFCKNLU-UHFFFAOYSA-N
XLogP2.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 52.89
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enylsulfanyl 2-methylidenehex-5-enoate?
The IUPAC name of prop-2-enylsulfanyl 2-methylidenehex-5-enoate (CID 90200975) is prop-2-enylsulfanyl 2-methylidenehex-5-enoate.
What is the SMILES notation for prop-2-enylsulfanyl 2-methylidenehex-5-enoate?
The canonical SMILES for prop-2-enylsulfanyl 2-methylidenehex-5-enoate is C=CCCC(=C)C(=O)OSCC=C.
What is the InChIKey of prop-2-enylsulfanyl 2-methylidenehex-5-enoate?
The InChIKey is SYONUZWTFCKNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2S/c1-4-6-7-9(3)10(11)12-13-8-5-2/h4-5H,1-3,6-8H2.
What are the key properties of prop-2-enylsulfanyl 2-methylidenehex-5-enoate?
prop-2-enylsulfanyl 2-methylidenehex-5-enoate has a molecular weight of 198.29 g/mol, XLogP of 2.89, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enylsulfanyl 2-methylidenehex-5-enoate is sourced from PubChem (CID 90200975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).