sulfino 2-methylidenepent-4-enoate

C6H8O4S — CID 122573770

IUPACsulfino 2-methylidenepent-4-enoate
SMILESC=CCC(=C)C(=O)OS(=O)O
InChIInChI=1S/C6H8O4S/c1-3-4-5(2)6(7)10-11(8)9/h3H,1-2,4H2,(H,8,9)
InChIKeySXQNWVSSUAPQPU-UHFFFAOYSA-N
MW176.19 g/mol
LogP0.80
Rot. Bonds4

About sulfino 2-methylidenepent-4-enoate

sulfino 2-methylidenepent-4-enoate (PubChem CID 122573770) has the molecular formula C6H8O4S and a molecular weight of 176.19 g/mol. Its IUPAC name is sulfino 2-methylidenepent-4-enoate.

Molecular Properties

Compound Namesulfino 2-methylidenepent-4-enoate
PubChem CID122573770
Molecular FormulaC6H8O4S
Molecular Weight176.19 g/mol
Exact Mass176.01
IUPAC Namesulfino 2-methylidenepent-4-enoate
SMILESC=CCC(=C)C(=O)OS(=O)O
InChIInChI=1S/C6H8O4S/c1-3-4-5(2)6(7)10-11(8)9/h3H,1-2,4H2,(H,8,9)
InChIKeySXQNWVSSUAPQPU-UHFFFAOYSA-N
XLogP0.80
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.19
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

carbamoyl 2-methylidenepent-4-eneperoxoate
CID 87501876
azane;2-methylidenepent-4-enamide
CID 87195427
(3-oxooxiran-2-yl) 2-methylidenepent-4-enoate
CID 87789492
2-sulfinooxyprop-2-enoic acid
CID 57470506
ethene;2-methylidenepent-4-enoic acid
CID 174232070
buta-1,3-dien-2-yl hydrogen sulfite
CID 141209681
imidazol-1-yl 2-methylidenepent-4-enoate
CID 174970237
prop-2-enyl 2-methylidenebutanoate
CID 12684713
2-but-3-enoyloxy-1,1-difluoroethanesulfinic acid
CID 87123479
oxasilinan-2-yl 2-methylidenepent-4-enoate
CID 173131090
O-sulfino N-prop-2-enylcarbamothioate
CID 134111868
methyl 2-(1-aminoethylidene)pent-4-enoate
CID 173444359

Frequently Asked Questions

What is the IUPAC name of sulfino 2-methylidenepent-4-enoate?
The IUPAC name of sulfino 2-methylidenepent-4-enoate (CID 122573770) is sulfino 2-methylidenepent-4-enoate.
What is the SMILES notation for sulfino 2-methylidenepent-4-enoate?
The canonical SMILES for sulfino 2-methylidenepent-4-enoate is C=CCC(=C)C(=O)OS(=O)O.
What is the InChIKey of sulfino 2-methylidenepent-4-enoate?
The InChIKey is SXQNWVSSUAPQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O4S/c1-3-4-5(2)6(7)10-11(8)9/h3H,1-2,4H2,(H,8,9).
What are the key properties of sulfino 2-methylidenepent-4-enoate?
sulfino 2-methylidenepent-4-enoate has a molecular weight of 176.19 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sulfino 2-methylidenepent-4-enoate is sourced from PubChem (CID 122573770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).