ethyl 3-butylsulfanylbut-2-enoate

C10H18O2S — CID 71366003

IUPACethyl 3-butylsulfanylbut-2-enoate
SMILESCCCCSC(C)=CC(=O)OCC
InChIInChI=1S/C10H18O2S/c1-4-6-7-13-9(3)8-10(11)12-5-2/h8H,4-7H2,1-3H3
InChIKeyPHWIODXBXQQYPP-UHFFFAOYSA-N
MW202.32 g/mol
LogP2.99
Rot. Bonds6

About ethyl 3-butylsulfanylbut-2-enoate

ethyl 3-butylsulfanylbut-2-enoate (PubChem CID 71366003) has the molecular formula C10H18O2S and a molecular weight of 202.32 g/mol. Its IUPAC name is ethyl 3-butylsulfanylbut-2-enoate.

Molecular Properties

Compound Nameethyl 3-butylsulfanylbut-2-enoate
PubChem CID71366003
Molecular FormulaC10H18O2S
Molecular Weight202.32 g/mol
Exact Mass202.10
IUPAC Nameethyl 3-butylsulfanylbut-2-enoate
SMILESCCCCSC(C)=CC(=O)OCC
InChIInChI=1S/C10H18O2S/c1-4-6-7-13-9(3)8-10(11)12-5-2/h8H,4-7H2,1-3H3
InChIKeyPHWIODXBXQQYPP-UHFFFAOYSA-N
XLogP2.99
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 ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-butylsulfanylbut-2-enoate?
The IUPAC name of ethyl 3-butylsulfanylbut-2-enoate (CID 71366003) is ethyl 3-butylsulfanylbut-2-enoate.
What is the SMILES notation for ethyl 3-butylsulfanylbut-2-enoate?
The canonical SMILES for ethyl 3-butylsulfanylbut-2-enoate is CCCCSC(C)=CC(=O)OCC.
What is the InChIKey of ethyl 3-butylsulfanylbut-2-enoate?
The InChIKey is PHWIODXBXQQYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S/c1-4-6-7-13-9(3)8-10(11)12-5-2/h8H,4-7H2,1-3H3.
What are the key properties of ethyl 3-butylsulfanylbut-2-enoate?
ethyl 3-butylsulfanylbut-2-enoate has a molecular weight of 202.32 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-butylsulfanylbut-2-enoate is sourced from PubChem (CID 71366003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).