ethyl (Z)-3-butylsulfanylprop-2-enoate

C9H16O2S — CID 5383934

IUPACethyl (Z)-3-butylsulfanylprop-2-enoate
SMILESCCCCS/C=C\C(=O)OCC
InChIInChI=1S/C9H16O2S/c1-3-5-7-12-8-6-9(10)11-4-2/h6,8H,3-5,7H2,1-2H3/b8-6-
InChIKeyWZXZMHBVQOKFSD-VURMDHGXSA-N
MW188.29 g/mol
LogP2.60
Rot. Bonds6

About ethyl (Z)-3-butylsulfanylprop-2-enoate

ethyl (Z)-3-butylsulfanylprop-2-enoate (PubChem CID 5383934) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is ethyl (Z)-3-butylsulfanylprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-butylsulfanylprop-2-enoate
PubChem CID5383934
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Nameethyl (Z)-3-butylsulfanylprop-2-enoate
SMILESCCCCS/C=C\C(=O)OCC
InChIInChI=1S/C9H16O2S/c1-3-5-7-12-8-6-9(10)11-4-2/h6,8H,3-5,7H2,1-2H3/b8-6-
InChIKeyWZXZMHBVQOKFSD-VURMDHGXSA-N
XLogP2.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 52.60
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 (Z)-3-butylsulfanylprop-2-enoate?
The IUPAC name of ethyl (Z)-3-butylsulfanylprop-2-enoate (CID 5383934) is ethyl (Z)-3-butylsulfanylprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-butylsulfanylprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-butylsulfanylprop-2-enoate is CCCCS/C=C\C(=O)OCC.
What is the InChIKey of ethyl (Z)-3-butylsulfanylprop-2-enoate?
The InChIKey is WZXZMHBVQOKFSD-VURMDHGXSA-N. The full InChI is InChI=1S/C9H16O2S/c1-3-5-7-12-8-6-9(10)11-4-2/h6,8H,3-5,7H2,1-2H3/b8-6-.
What are the key properties of ethyl (Z)-3-butylsulfanylprop-2-enoate?
ethyl (Z)-3-butylsulfanylprop-2-enoate has a molecular weight of 188.29 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-butylsulfanylprop-2-enoate is sourced from PubChem (CID 5383934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).