2-(3-ethylsulfanylpropyl)-3-prop-2-enylbut-2-enedioic acid

C12H18O4S — CID 54287135

IUPAC2-(3-ethylsulfanylpropyl)-3-prop-2-enylbut-2-enedioic acid
SMILESC=CCC(C(=O)O)=C(CCCSCC)C(=O)O
InChIInChI=1S/C12H18O4S/c1-3-6-9(11(13)14)10(12(15)16)7-5-8-17-4-2/h3H,1,4-8H2,2H3,(H,13,14)(H,15,16)
InChIKeyRUXSDIYFTVFRQJ-UHFFFAOYSA-N
MW258.34 g/mol
LogP2.56
Rot. Bonds9

About 2-(3-ethylsulfanylpropyl)-3-prop-2-enylbut-2-enedioic acid

2-(3-ethylsulfanylpropyl)-3-prop-2-enylbut-2-enedioic acid (PubChem CID 54287135) has the molecular formula C12H18O4S and a molecular weight of 258.34 g/mol. Its IUPAC name is 2-(3-ethylsulfanylpropyl)-3-prop-2-enylbut-2-enedioic acid.

Molecular Properties

Compound Name2-(3-ethylsulfanylpropyl)-3-prop-2-enylbut-2-enedioic acid
PubChem CID54287135
Molecular FormulaC12H18O4S
Molecular Weight258.34 g/mol
Exact Mass258.09
IUPAC Name2-(3-ethylsulfanylpropyl)-3-prop-2-enylbut-2-enedioic acid
SMILESC=CCC(C(=O)O)=C(CCCSCC)C(=O)O
InChIInChI=1S/C12H18O4S/c1-3-6-9(11(13)14)10(12(15)16)7-5-8-17-4-2/h3H,1,4-8H2,2H3,(H,13,14)(H,15,16)
InChIKeyRUXSDIYFTVFRQJ-UHFFFAOYSA-N
XLogP2.56
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-pentyl-3-prop-2-enylbut-2-enedioic acid
CID 173366116
(E)-2,3-bis(prop-2-enyl)but-2-enedioic acid
CID 87162043
4-ethylsulfanylbutanehydrazide
CID 63581929
2-(1-fluoroethylidene)pent-4-enoic acid
CID 87744885
4-ethylsulfanyl-2-oxobutanoic acid
CID 71359601
S-ethyl 3-ethylsulfanylpropanethioate
CID 14948084
1-ethylsulfanylpent-4-en-2-one
CID 65131323
3-amino-2-prop-2-enylhexa-2,5-dienoic acid
CID 87149470
(2Z)-3-prop-2-enoxycarbonyl-2-prop-2-enylhexa-2,5-dienoic acid
CID 67788544
3-[2-(dimethylamino)ethyl]-2-prop-2-enylpenta-2,4-dienoic acid
CID 174755291
(E)-2,3-dioctadecylbut-2-enedioic acid
CID 87238050
bis(prop-2-enyl) (Z)-but-2-enedioate;(Z)-2,3-bis(prop-2-enyl)but-2-enedioic acid
CID 119024225

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfanylpropyl)-3-prop-2-enylbut-2-enedioic acid?
The IUPAC name of 2-(3-ethylsulfanylpropyl)-3-prop-2-enylbut-2-enedioic acid (CID 54287135) is 2-(3-ethylsulfanylpropyl)-3-prop-2-enylbut-2-enedioic acid.
What is the SMILES notation for 2-(3-ethylsulfanylpropyl)-3-prop-2-enylbut-2-enedioic acid?
The canonical SMILES for 2-(3-ethylsulfanylpropyl)-3-prop-2-enylbut-2-enedioic acid is C=CCC(C(=O)O)=C(CCCSCC)C(=O)O.
What is the InChIKey of 2-(3-ethylsulfanylpropyl)-3-prop-2-enylbut-2-enedioic acid?
The InChIKey is RUXSDIYFTVFRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4S/c1-3-6-9(11(13)14)10(12(15)16)7-5-8-17-4-2/h3H,1,4-8H2,2H3,(H,13,14)(H,15,16).
What are the key properties of 2-(3-ethylsulfanylpropyl)-3-prop-2-enylbut-2-enedioic acid?
2-(3-ethylsulfanylpropyl)-3-prop-2-enylbut-2-enedioic acid has a molecular weight of 258.34 g/mol, XLogP of 2.56, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfanylpropyl)-3-prop-2-enylbut-2-enedioic acid is sourced from PubChem (CID 54287135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).