acetyloxysulfanyl pent-4-enoate

C7H10O4S — CID 88656098

IUPACacetyloxysulfanyl pent-4-enoate
SMILESC=CCCC(=O)OSOC(C)=O
InChIInChI=1S/C7H10O4S/c1-3-4-5-7(9)11-12-10-6(2)8/h3H,1,4-5H2,2H3
InChIKeyLDPRYCLNMONXAK-UHFFFAOYSA-N
MW190.22 g/mol
LogP1.62
Rot. Bonds5

About acetyloxysulfanyl pent-4-enoate

acetyloxysulfanyl pent-4-enoate (PubChem CID 88656098) has the molecular formula C7H10O4S and a molecular weight of 190.22 g/mol. Its IUPAC name is acetyloxysulfanyl pent-4-enoate.

Molecular Properties

Compound Nameacetyloxysulfanyl pent-4-enoate
PubChem CID88656098
Molecular FormulaC7H10O4S
Molecular Weight190.22 g/mol
Exact Mass190.03
IUPAC Nameacetyloxysulfanyl pent-4-enoate
SMILESC=CCCC(=O)OSOC(C)=O
InChIInChI=1S/C7H10O4S/c1-3-4-5-7(9)11-12-10-6(2)8/h3H,1,4-5H2,2H3
InChIKeyLDPRYCLNMONXAK-UHFFFAOYSA-N
XLogP1.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.22
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl pent-4-enoate;dihydrochloride
CID 175912482
hydroxymethyl pent-4-enoate
CID 175918381
aminomethyl pent-4-enoate
CID 123806014
butan-2-yl pent-4-enoate
CID 58193499
1,1,2,2,2-pentadeuterioethyl pent-4-enoate
CID 169445408
acetic acid;acetyl hex-5-enoate
CID 174849963
pent-4-enyl pent-4-enoate
CID 86018729
[2-(methylamino)-2-oxoethyl] pent-4-enoate
CID 163471503
methyl (4Z,8E)-trideca-4,8,12-trienoate
CID 5322113
[2,3,5,6-tetrafluoro-4-(2,3,5,6-tetrafluoro-4-pent-4-enoyloxyphenyl)phenyl] pent-4-enoate
CID 101178832
[pent-4-enoyl(prop-2-enyl)amino] acetate
CID 12710058
3-oxohept-6-eneperoxoic acid
CID 22070798

Frequently Asked Questions

What is the IUPAC name of acetyloxysulfanyl pent-4-enoate?
The IUPAC name of acetyloxysulfanyl pent-4-enoate (CID 88656098) is acetyloxysulfanyl pent-4-enoate.
What is the SMILES notation for acetyloxysulfanyl pent-4-enoate?
The canonical SMILES for acetyloxysulfanyl pent-4-enoate is C=CCCC(=O)OSOC(C)=O.
What is the InChIKey of acetyloxysulfanyl pent-4-enoate?
The InChIKey is LDPRYCLNMONXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4S/c1-3-4-5-7(9)11-12-10-6(2)8/h3H,1,4-5H2,2H3.
What are the key properties of acetyloxysulfanyl pent-4-enoate?
acetyloxysulfanyl pent-4-enoate has a molecular weight of 190.22 g/mol, XLogP of 1.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxysulfanyl pent-4-enoate is sourced from PubChem (CID 88656098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).