2-(2-methylidenebut-3-enylsulfanyl)ethyl propanoate

C10H16O2S — CID 170062654

IUPAC2-(2-methylidenebut-3-enylsulfanyl)ethyl propanoate
SMILESC=CC(=C)CSCCOC(=O)CC
InChIInChI=1S/C10H16O2S/c1-4-9(3)8-13-7-6-12-10(11)5-2/h4H,1,3,5-8H2,2H3
InChIKeyPJYKHYPYCATKKC-UHFFFAOYSA-N
MW200.30 g/mol
LogP2.41
Rot. Bonds7

About 2-(2-methylidenebut-3-enylsulfanyl)ethyl propanoate

2-(2-methylidenebut-3-enylsulfanyl)ethyl propanoate (PubChem CID 170062654) has the molecular formula C10H16O2S and a molecular weight of 200.30 g/mol. Its IUPAC name is 2-(2-methylidenebut-3-enylsulfanyl)ethyl propanoate.

Molecular Properties

Compound Name2-(2-methylidenebut-3-enylsulfanyl)ethyl propanoate
PubChem CID170062654
Molecular FormulaC10H16O2S
Molecular Weight200.30 g/mol
Exact Mass200.09
IUPAC Name2-(2-methylidenebut-3-enylsulfanyl)ethyl propanoate
SMILESC=CC(=C)CSCCOC(=O)CC
InChIInChI=1S/C10H16O2S/c1-4-9(3)8-13-7-6-12-10(11)5-2/h4H,1,3,5-8H2,2H3
InChIKeyPJYKHYPYCATKKC-UHFFFAOYSA-N
XLogP2.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.30
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylidenebut-3-enylsulfanyl)ethyl propanoate?
The IUPAC name of 2-(2-methylidenebut-3-enylsulfanyl)ethyl propanoate (CID 170062654) is 2-(2-methylidenebut-3-enylsulfanyl)ethyl propanoate.
What is the SMILES notation for 2-(2-methylidenebut-3-enylsulfanyl)ethyl propanoate?
The canonical SMILES for 2-(2-methylidenebut-3-enylsulfanyl)ethyl propanoate is C=CC(=C)CSCCOC(=O)CC.
What is the InChIKey of 2-(2-methylidenebut-3-enylsulfanyl)ethyl propanoate?
The InChIKey is PJYKHYPYCATKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2S/c1-4-9(3)8-13-7-6-12-10(11)5-2/h4H,1,3,5-8H2,2H3.
What are the key properties of 2-(2-methylidenebut-3-enylsulfanyl)ethyl propanoate?
2-(2-methylidenebut-3-enylsulfanyl)ethyl propanoate has a molecular weight of 200.30 g/mol, XLogP of 2.41, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylidenebut-3-enylsulfanyl)ethyl propanoate is sourced from PubChem (CID 170062654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).