methyl 2-(2-pent-4-enyl-1,3-dithiolan-2-yl)acetate

C11H18O2S2 — CID 10977756

IUPACmethyl 2-(2-pent-4-enyl-1,3-dithiolan-2-yl)acetate
SMILESC=CCCCC1(CC(=O)OC)SCCS1
InChIInChI=1S/C11H18O2S2/c1-3-4-5-6-11(9-10(12)13-2)14-7-8-15-11/h3H,1,4-9H2,2H3
InChIKeyWSTANCKQXNEQAS-UHFFFAOYSA-N
MW246.40 g/mol
LogP3.08
Rot. Bonds6

About methyl 2-(2-pent-4-enyl-1,3-dithiolan-2-yl)acetate

methyl 2-(2-pent-4-enyl-1,3-dithiolan-2-yl)acetate (PubChem CID 10977756) has the molecular formula C11H18O2S2 and a molecular weight of 246.40 g/mol. Its IUPAC name is methyl 2-(2-pent-4-enyl-1,3-dithiolan-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-pent-4-enyl-1,3-dithiolan-2-yl)acetate
PubChem CID10977756
Molecular FormulaC11H18O2S2
Molecular Weight246.40 g/mol
Exact Mass246.07
IUPAC Namemethyl 2-(2-pent-4-enyl-1,3-dithiolan-2-yl)acetate
SMILESC=CCCCC1(CC(=O)OC)SCCS1
InChIInChI=1S/C11H18O2S2/c1-3-4-5-6-11(9-10(12)13-2)14-7-8-15-11/h3H,1,4-9H2,2H3
InChIKeyWSTANCKQXNEQAS-UHFFFAOYSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 5-(2,5-dihydrothiophen-2-yl)pentanoate
CID 16070980
Methyl 2-fluoro-2-(3,3,3-trifluoropropylsulfanyl)oct-7-enoate
CID 59378480
Methyl 2-(3,3,3-trifluoropropylsulfanyl)oct-7-enoate
CID 59378491
Ethyl 6-(2,5-dihydrothiophen-2-yl)hexanoate
CID 134963480
ethyl 5-(3H-dithiol-3-yl)pentanoate
CID 140991651
2-(2-Pent-4-enyl-1,3-dithiolan-2-yl)acetic acid
CID 10857338
[(2R)-but-3-en-2-yl] 2-(2-pent-4-enyl-1,3-dithiolan-2-yl)acetate
CID 11077012
Methyl 9-(2-oxo-1,3-dithiol-4-yl)nonanoate
CID 11289223
CID 11975160
CID 11975160
CID 11975161
CID 11975161
methyl (E)-11-(2-hexyl-1,3-dithiolan-2-yl)undec-9-enoate
CID 100963583
Methyl 3-(thiolan-2-yl)but-3-enoate
CID 117268524

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-pent-4-enyl-1,3-dithiolan-2-yl)acetate?
The IUPAC name of methyl 2-(2-pent-4-enyl-1,3-dithiolan-2-yl)acetate (CID 10977756) is methyl 2-(2-pent-4-enyl-1,3-dithiolan-2-yl)acetate.
What is the SMILES notation for methyl 2-(2-pent-4-enyl-1,3-dithiolan-2-yl)acetate?
The canonical SMILES for methyl 2-(2-pent-4-enyl-1,3-dithiolan-2-yl)acetate is C=CCCCC1(CC(=O)OC)SCCS1.
What is the InChIKey of methyl 2-(2-pent-4-enyl-1,3-dithiolan-2-yl)acetate?
The InChIKey is WSTANCKQXNEQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2S2/c1-3-4-5-6-11(9-10(12)13-2)14-7-8-15-11/h3H,1,4-9H2,2H3.
What are the key properties of methyl 2-(2-pent-4-enyl-1,3-dithiolan-2-yl)acetate?
methyl 2-(2-pent-4-enyl-1,3-dithiolan-2-yl)acetate has a molecular weight of 246.40 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-pent-4-enyl-1,3-dithiolan-2-yl)acetate is sourced from PubChem (CID 10977756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).