ethyl 2-(butylsulfanylmethyl)prop-2-enoate

C10H18O2S — CID 54052537

IUPACethyl 2-(butylsulfanylmethyl)prop-2-enoate
SMILESC=C(CSCCCC)C(=O)OCC
InChIInChI=1S/C10H18O2S/c1-4-6-7-13-8-9(3)10(11)12-5-2/h3-8H2,1-2H3
InChIKeyLTXRTLGEXULLIW-UHFFFAOYSA-N
MW202.32 g/mol
LogP2.64
Rot. Bonds7

About ethyl 2-(butylsulfanylmethyl)prop-2-enoate

ethyl 2-(butylsulfanylmethyl)prop-2-enoate (PubChem CID 54052537) has the molecular formula C10H18O2S and a molecular weight of 202.32 g/mol. Its IUPAC name is ethyl 2-(butylsulfanylmethyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-(butylsulfanylmethyl)prop-2-enoate
PubChem CID54052537
Molecular FormulaC10H18O2S
Molecular Weight202.32 g/mol
Exact Mass202.10
IUPAC Nameethyl 2-(butylsulfanylmethyl)prop-2-enoate
SMILESC=C(CSCCCC)C(=O)OCC
InChIInChI=1S/C10H18O2S/c1-4-6-7-13-8-9(3)10(11)12-5-2/h3-8H2,1-2H3
InChIKeyLTXRTLGEXULLIW-UHFFFAOYSA-N
XLogP2.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 52.64
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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Related Compounds

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2-(Methylthio)ethyl methacrylate
CID 3532725
Ethyl 2,5-dihydrothiophene-3-carboxylate
CID 45090302
Ethyl 2-[(tert-butylsulfanyl)methyl]prop-2-enoate
CID 13275959
3-Methacryloyloxytetrahydrothiophene
CID 20224660
2-Propenoic acid, 2-methyl-, 2-(methylsulfinyl)ethyl ester
CID 71354211

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(butylsulfanylmethyl)prop-2-enoate?
The IUPAC name of ethyl 2-(butylsulfanylmethyl)prop-2-enoate (CID 54052537) is ethyl 2-(butylsulfanylmethyl)prop-2-enoate.
What is the SMILES notation for ethyl 2-(butylsulfanylmethyl)prop-2-enoate?
The canonical SMILES for ethyl 2-(butylsulfanylmethyl)prop-2-enoate is C=C(CSCCCC)C(=O)OCC.
What is the InChIKey of ethyl 2-(butylsulfanylmethyl)prop-2-enoate?
The InChIKey is LTXRTLGEXULLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S/c1-4-6-7-13-8-9(3)10(11)12-5-2/h3-8H2,1-2H3.
What are the key properties of ethyl 2-(butylsulfanylmethyl)prop-2-enoate?
ethyl 2-(butylsulfanylmethyl)prop-2-enoate has a molecular weight of 202.32 g/mol, XLogP of 2.64, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(butylsulfanylmethyl)prop-2-enoate is sourced from PubChem (CID 54052537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).