2-(2-sulfanylideneethyl)pent-4-enoate;trimethylstannanylium

C10H18O2SSn — CID 88796133

IUPAC2-(2-sulfanylideneethyl)pent-4-enoate;trimethylstannanylium
SMILESC=CCC(CC=S)C(=O)[O-].C[Sn+](C)C
InChIInChI=1S/C7H10O2S.3CH3.Sn/c1-2-3-6(4-5-10)7(8)9;;;;/h2,5-6H,1,3-4H2,(H,8,9);3*1H3;/q;;;;+1/p-1
InChIKeyPBIPYWSPDFLGQR-UHFFFAOYSA-M
MW321.03 g/mol
LogP1.69
Rot. Bonds5

About 2-(2-sulfanylideneethyl)pent-4-enoate;trimethylstannanylium

2-(2-sulfanylideneethyl)pent-4-enoate;trimethylstannanylium (PubChem CID 88796133) has the molecular formula C10H18O2SSn and a molecular weight of 321.03 g/mol. Its IUPAC name is 2-(2-sulfanylideneethyl)pent-4-enoate;trimethylstannanylium.

Molecular Properties

Compound Name2-(2-sulfanylideneethyl)pent-4-enoate;trimethylstannanylium
PubChem CID88796133
Molecular FormulaC10H18O2SSn
Molecular Weight321.03 g/mol
Exact Mass322.00
IUPAC Name2-(2-sulfanylideneethyl)pent-4-enoate;trimethylstannanylium
SMILESC=CCC(CC=S)C(=O)[O-].C[Sn+](C)C
InChIInChI=1S/C7H10O2S.3CH3.Sn/c1-2-3-6(4-5-10)7(8)9;;;;/h2,5-6H,1,3-4H2,(H,8,9);3*1H3;/q;;;;+1/p-1
InChIKeyPBIPYWSPDFLGQR-UHFFFAOYSA-M
XLogP1.69
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.03
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-prop-2-enylbutanedioate
CID 18008387
2-hydroxypent-4-enoate
CID 23063769
2-iodopent-4-enoate
CID 18921929
tetrakis(2-acetylpent-4-enoate);titanium(4+)
CID 173063293
(E)-2-ethylhept-4-enoate
CID 23023844
2-prop-2-enylpent-4-enethioic S-acid
CID 88624358
2-acetylpent-4-enoate;methanolate;titanium(4+)
CID 173160592
3-ethylhex-5-en-2-one
CID 58995117
tetrakis(prop-2-enyl)phosphanium acetate
CID 87134475
3-propylhex-5-en-2-one
CID 87772070
2,5-bis(prop-2-enyl)hexanediamide
CID 121007809
N,N-diethyl-2-prop-2-enylhexanamide
CID 10680018

Frequently Asked Questions

What is the IUPAC name of 2-(2-sulfanylideneethyl)pent-4-enoate;trimethylstannanylium?
The IUPAC name of 2-(2-sulfanylideneethyl)pent-4-enoate;trimethylstannanylium (CID 88796133) is 2-(2-sulfanylideneethyl)pent-4-enoate;trimethylstannanylium.
What is the SMILES notation for 2-(2-sulfanylideneethyl)pent-4-enoate;trimethylstannanylium?
The canonical SMILES for 2-(2-sulfanylideneethyl)pent-4-enoate;trimethylstannanylium is C=CCC(CC=S)C(=O)[O-].C[Sn+](C)C.
What is the InChIKey of 2-(2-sulfanylideneethyl)pent-4-enoate;trimethylstannanylium?
The InChIKey is PBIPYWSPDFLGQR-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H10O2S.3CH3.Sn/c1-2-3-6(4-5-10)7(8)9;;;;/h2,5-6H,1,3-4H2,(H,8,9);3*1H3;/q;;;;+1/p-1.
What are the key properties of 2-(2-sulfanylideneethyl)pent-4-enoate;trimethylstannanylium?
2-(2-sulfanylideneethyl)pent-4-enoate;trimethylstannanylium has a molecular weight of 321.03 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-sulfanylideneethyl)pent-4-enoate;trimethylstannanylium is sourced from PubChem (CID 88796133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).