(2Z)-2-(5-methyl-5-octyl-1,1,3-trioxothiolan-2-ylidene)acetic acid

C15H24O5S — CID 167054074

IUPAC(2Z)-2-(5-methyl-5-octyl-1,1,3-trioxothiolan-2-ylidene)acetic acid
SMILESCCCCCCCCC1(C)CC(=O)/C(=C/C(=O)O)S1(=O)=O
InChIInChI=1S/C15H24O5S/c1-3-4-5-6-7-8-9-15(2)11-12(16)13(10-14(17)18)21(15,19)20/h10H,3-9,11H2,1-2H3,(H,17,18)/b13-10-
InChIKeyUXCBSCSIQWBCAE-RAXLEYEMSA-N
MW316.42 g/mol
LogP2.85
Rot. Bonds8

About (2Z)-2-(5-methyl-5-octyl-1,1,3-trioxothiolan-2-ylidene)acetic acid

(2Z)-2-(5-methyl-5-octyl-1,1,3-trioxothiolan-2-ylidene)acetic acid (PubChem CID 167054074) has the molecular formula C15H24O5S and a molecular weight of 316.42 g/mol. Its IUPAC name is (2Z)-2-(5-methyl-5-octyl-1,1,3-trioxothiolan-2-ylidene)acetic acid.

Molecular Properties

Compound Name(2Z)-2-(5-methyl-5-octyl-1,1,3-trioxothiolan-2-ylidene)acetic acid
PubChem CID167054074
Molecular FormulaC15H24O5S
Molecular Weight316.42 g/mol
Exact Mass316.13
IUPAC Name(2Z)-2-(5-methyl-5-octyl-1,1,3-trioxothiolan-2-ylidene)acetic acid
SMILESCCCCCCCCC1(C)CC(=O)/C(=C/C(=O)O)S1(=O)=O
InChIInChI=1S/C15H24O5S/c1-3-4-5-6-7-8-9-15(2)11-12(16)13(10-14(17)18)21(15,19)20/h10H,3-9,11H2,1-2H3,(H,17,18)/b13-10-
InChIKeyUXCBSCSIQWBCAE-RAXLEYEMSA-N
XLogP2.85
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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3-methyl-3-undecyloxolane-2,5-dione
CID 139886966
2-octyl-1,3-dihydroindene-2-carboxylic acid
CID 65406419
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CID 101350451

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(5-methyl-5-octyl-1,1,3-trioxothiolan-2-ylidene)acetic acid?
The IUPAC name of (2Z)-2-(5-methyl-5-octyl-1,1,3-trioxothiolan-2-ylidene)acetic acid (CID 167054074) is (2Z)-2-(5-methyl-5-octyl-1,1,3-trioxothiolan-2-ylidene)acetic acid.
What is the SMILES notation for (2Z)-2-(5-methyl-5-octyl-1,1,3-trioxothiolan-2-ylidene)acetic acid?
The canonical SMILES for (2Z)-2-(5-methyl-5-octyl-1,1,3-trioxothiolan-2-ylidene)acetic acid is CCCCCCCCC1(C)CC(=O)/C(=C/C(=O)O)S1(=O)=O.
What is the InChIKey of (2Z)-2-(5-methyl-5-octyl-1,1,3-trioxothiolan-2-ylidene)acetic acid?
The InChIKey is UXCBSCSIQWBCAE-RAXLEYEMSA-N. The full InChI is InChI=1S/C15H24O5S/c1-3-4-5-6-7-8-9-15(2)11-12(16)13(10-14(17)18)21(15,19)20/h10H,3-9,11H2,1-2H3,(H,17,18)/b13-10-.
What are the key properties of (2Z)-2-(5-methyl-5-octyl-1,1,3-trioxothiolan-2-ylidene)acetic acid?
(2Z)-2-(5-methyl-5-octyl-1,1,3-trioxothiolan-2-ylidene)acetic acid has a molecular weight of 316.42 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(5-methyl-5-octyl-1,1,3-trioxothiolan-2-ylidene)acetic acid is sourced from PubChem (CID 167054074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).