methyl 2-ethyl-4-propylsulfanylbut-2-enoate

C10H18O2S — CID 77101699

IUPACmethyl 2-ethyl-4-propylsulfanylbut-2-enoate
SMILESCCCSCC=C(CC)C(=O)OC
InChIInChI=1S/C10H18O2S/c1-4-7-13-8-6-9(5-2)10(11)12-3/h6H,4-5,7-8H2,1-3H3
InChIKeyVXFLOTYYALAKOE-UHFFFAOYSA-N
MW202.32 g/mol
LogP2.64
Rot. Bonds6

About methyl 2-ethyl-4-propylsulfanylbut-2-enoate

methyl 2-ethyl-4-propylsulfanylbut-2-enoate (PubChem CID 77101699) has the molecular formula C10H18O2S and a molecular weight of 202.32 g/mol. Its IUPAC name is methyl 2-ethyl-4-propylsulfanylbut-2-enoate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-propylsulfanylbut-2-enoate
PubChem CID77101699
Molecular FormulaC10H18O2S
Molecular Weight202.32 g/mol
Exact Mass202.10
IUPAC Namemethyl 2-ethyl-4-propylsulfanylbut-2-enoate
SMILESCCCSCC=C(CC)C(=O)OC
InChIInChI=1S/C10H18O2S/c1-4-7-13-8-6-9(5-2)10(11)12-3/h6H,4-5,7-8H2,1-3H3
InChIKeyVXFLOTYYALAKOE-UHFFFAOYSA-N
XLogP2.64
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 ≤ 52.64
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

methyl 4-(2-aminoethylsulfanyl)-2-ethylbut-2-enoate
CID 77100823
methyl 4-(2-aminopropylsulfanyl)-2-ethylbut-2-enoate
CID 77114948
2-ethyl-4-(3-methoxy-3-oxopropyl)sulfanylbut-2-enoic acid
CID 77101369
methyl (E)-2-ethyldec-2-enoate
CID 25232141
methyl 2-ethyl-4-[(2-methylpropan-2-yl)oxy]but-2-enoate
CID 77100393
2-ethyl-4-(3-methoxypropylsulfanyl)but-2-enoic acid
CID 77102052
methyl 4-ethoxy-2-ethylbut-2-enoate
CID 77100412
methyl 2-ethyl-4-(2-hydroxyphenyl)sulfanylbut-2-enoate
CID 77102155
methyl 2-ethyl-4-(4-methylsulfanylbutylamino)but-2-enoate
CID 103264046
methyl 4-(tert-butylamino)-2-ethylbut-2-enoate
CID 103235173
methyl 4-(3,4-difluorophenyl)sulfanyl-2-ethylbut-2-enoate
CID 77102151
methyl 2-ethyl-4-[2-(2-methoxyethoxy)ethoxy]but-2-enoate
CID 104559734

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-4-propylsulfanylbut-2-enoate?
The IUPAC name of methyl 2-ethyl-4-propylsulfanylbut-2-enoate (CID 77101699) is methyl 2-ethyl-4-propylsulfanylbut-2-enoate.
What is the SMILES notation for methyl 2-ethyl-4-propylsulfanylbut-2-enoate?
The canonical SMILES for methyl 2-ethyl-4-propylsulfanylbut-2-enoate is CCCSCC=C(CC)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-propylsulfanylbut-2-enoate?
The InChIKey is VXFLOTYYALAKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S/c1-4-7-13-8-6-9(5-2)10(11)12-3/h6H,4-5,7-8H2,1-3H3.
What are the key properties of methyl 2-ethyl-4-propylsulfanylbut-2-enoate?
methyl 2-ethyl-4-propylsulfanylbut-2-enoate has a molecular weight of 202.32 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-propylsulfanylbut-2-enoate is sourced from PubChem (CID 77101699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).