(4-methyl-1,3-dithiolan-2-yl)methyl 2-methylprop-2-enoate

C9H14O2S2 — CID 20591145

IUPAC(4-methyl-1,3-dithiolan-2-yl)methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1SCC(C)S1
InChIInChI=1S/C9H14O2S2/c1-6(2)9(10)11-4-8-12-5-7(3)13-8/h7-8H,1,4-5H2,2-3H3
InChIKeyYDBVBJLCBGSNOY-UHFFFAOYSA-N
MW218.34 g/mol
LogP2.30
Rot. Bonds3

About (4-methyl-1,3-dithiolan-2-yl)methyl 2-methylprop-2-enoate

(4-methyl-1,3-dithiolan-2-yl)methyl 2-methylprop-2-enoate (PubChem CID 20591145) has the molecular formula C9H14O2S2 and a molecular weight of 218.34 g/mol. Its IUPAC name is (4-methyl-1,3-dithiolan-2-yl)methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name(4-methyl-1,3-dithiolan-2-yl)methyl 2-methylprop-2-enoate
PubChem CID20591145
Molecular FormulaC9H14O2S2
Molecular Weight218.34 g/mol
Exact Mass218.04
IUPAC Name(4-methyl-1,3-dithiolan-2-yl)methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1SCC(C)S1
InChIInChI=1S/C9H14O2S2/c1-6(2)9(10)11-4-8-12-5-7(3)13-8/h7-8H,1,4-5H2,2-3H3
InChIKeyYDBVBJLCBGSNOY-UHFFFAOYSA-N
XLogP2.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[3-[4-(2-methylprop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]propyl]-1,3-dithiolan-4-yl]methyl 2-methylprop-2-enoate
CID 22602313
methane;S-[(4-methyl-1,3-dithiolan-2-yl)methyl] 2-methylprop-2-enethioate
CID 157209038
(8-methyl-1,4,6,9-tetrathiaspiro[4.4]nonan-3-yl)methyl 2-methylprop-2-enoate
CID 153325945
[2-[[4-[[4-(2-methylprop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]methylsulfanyl]thiophen-3-yl]sulfanylmethyl]-1,3-dithiolan-4-yl]methyl 2-methylprop-2-enoate
CID 22601966
(4-methylcyclohexyl)methyl 2-methylprop-2-enoate
CID 22737447
[2-(2-methylprop-2-enoyloxymethyl)cyclohexyl]methyl 2-methylprop-2-enoate
CID 18956888
[(2R)-oxiran-2-yl]methyl 2-methylprop-2-enoate
CID 904806
thian-4-ylmethyl 2-methylprop-2-enoate
CID 163835794
[2-[4-[[4-[4-[4-(2-methylprop-2-enoyloxymethyl)-1,3-dithiolan-2-yl]butylsulfanylmethyl]cyclohexyl]methylsulfanyl]butyl]-1,3-dithiolan-4-yl]methyl 2-methylprop-2-enoate
CID 87796437
formaldehyde;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 159353031
methane;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87151920
oxiran-2-ylmethyl 2-methylprop-2-enoate;oxosilane
CID 174970981

Frequently Asked Questions

What is the IUPAC name of (4-methyl-1,3-dithiolan-2-yl)methyl 2-methylprop-2-enoate?
The IUPAC name of (4-methyl-1,3-dithiolan-2-yl)methyl 2-methylprop-2-enoate (CID 20591145) is (4-methyl-1,3-dithiolan-2-yl)methyl 2-methylprop-2-enoate.
What is the SMILES notation for (4-methyl-1,3-dithiolan-2-yl)methyl 2-methylprop-2-enoate?
The canonical SMILES for (4-methyl-1,3-dithiolan-2-yl)methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC1SCC(C)S1.
What is the InChIKey of (4-methyl-1,3-dithiolan-2-yl)methyl 2-methylprop-2-enoate?
The InChIKey is YDBVBJLCBGSNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2S2/c1-6(2)9(10)11-4-8-12-5-7(3)13-8/h7-8H,1,4-5H2,2-3H3.
What are the key properties of (4-methyl-1,3-dithiolan-2-yl)methyl 2-methylprop-2-enoate?
(4-methyl-1,3-dithiolan-2-yl)methyl 2-methylprop-2-enoate has a molecular weight of 218.34 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1,3-dithiolan-2-yl)methyl 2-methylprop-2-enoate is sourced from PubChem (CID 20591145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).