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

C14H16O2S2 — CID 22891773

IUPAC(2,4-dimethyl-1,3-benzodithiol-2-yl)methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1(C)Sc2cccc(C)c2S1
InChIInChI=1S/C14H16O2S2/c1-9(2)13(15)16-8-14(4)17-11-7-5-6-10(3)12(11)18-14/h5-7H,1,8H2,2-4H3
InChIKeyUCVWNPMEWZTBBW-UHFFFAOYSA-N
MW280.41 g/mol
LogP4.03
Rot. Bonds3

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

(2,4-dimethyl-1,3-benzodithiol-2-yl)methyl 2-methylprop-2-enoate (PubChem CID 22891773) has the molecular formula C14H16O2S2 and a molecular weight of 280.41 g/mol. Its IUPAC name is (2,4-dimethyl-1,3-benzodithiol-2-yl)methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name(2,4-dimethyl-1,3-benzodithiol-2-yl)methyl 2-methylprop-2-enoate
PubChem CID22891773
Molecular FormulaC14H16O2S2
Molecular Weight280.41 g/mol
Exact Mass280.06
IUPAC Name(2,4-dimethyl-1,3-benzodithiol-2-yl)methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1(C)Sc2cccc(C)c2S1
InChIInChI=1S/C14H16O2S2/c1-9(2)13(15)16-8-14(4)17-11-7-5-6-10(3)12(11)18-14/h5-7H,1,8H2,2-4H3
InChIKeyUCVWNPMEWZTBBW-UHFFFAOYSA-N
XLogP4.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 54.03
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-(2,3-dimethylphenoxy)ethyl 2-methylprop-2-enoate
CID 151897080
(5,5,6,6-tetrafluoro-2-methyl-1,3-dithiepan-2-yl)methyl 2-methylprop-2-enoate
CID 122493344
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;toluene
CID 163489883
chlorobenzene;ethyl 2-methylprop-2-enoate;hydrate
CID 158184145
2-(2-formyl-3-methylphenoxy)ethyl 2-methylprop-2-enoate
CID 129205712
2-(2-methylphenyl)sulfanylethyl 2-methylprop-2-enoate
CID 165383428
anthracene;ethyl 2-methylprop-2-enoate
CID 126715245
ethyl 2-methylprop-2-enoate
CID 130475774
(2,6-dimethylphenyl) 2-methylprop-2-enoate;prop-2-enamide
CID 162138067
(2,2,3,4,4-pentamethyloxetan-3-yl)methyl 2-methylprop-2-enoate
CID 118494757
ethyl 2-methylprop-2-enoate;phthalic acid
CID 66831473
(5-methyl-2-phenyl-1,3-dioxan-5-yl)methyl 2-methylprop-2-enoate
CID 88985259

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethyl-1,3-benzodithiol-2-yl)methyl 2-methylprop-2-enoate?
The IUPAC name of (2,4-dimethyl-1,3-benzodithiol-2-yl)methyl 2-methylprop-2-enoate (CID 22891773) is (2,4-dimethyl-1,3-benzodithiol-2-yl)methyl 2-methylprop-2-enoate.
What is the SMILES notation for (2,4-dimethyl-1,3-benzodithiol-2-yl)methyl 2-methylprop-2-enoate?
The canonical SMILES for (2,4-dimethyl-1,3-benzodithiol-2-yl)methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC1(C)Sc2cccc(C)c2S1.
What is the InChIKey of (2,4-dimethyl-1,3-benzodithiol-2-yl)methyl 2-methylprop-2-enoate?
The InChIKey is UCVWNPMEWZTBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2S2/c1-9(2)13(15)16-8-14(4)17-11-7-5-6-10(3)12(11)18-14/h5-7H,1,8H2,2-4H3.
What are the key properties of (2,4-dimethyl-1,3-benzodithiol-2-yl)methyl 2-methylprop-2-enoate?
(2,4-dimethyl-1,3-benzodithiol-2-yl)methyl 2-methylprop-2-enoate has a molecular weight of 280.41 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethyl-1,3-benzodithiol-2-yl)methyl 2-methylprop-2-enoate is sourced from PubChem (CID 22891773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).