bis(2-sulfanylethyl) 2-methylidenebutanedioate

C9H14O4S2 — CID 54397703

IUPACbis(2-sulfanylethyl) 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCCS)C(=O)OCCS
InChIInChI=1S/C9H14O4S2/c1-7(9(11)13-3-5-15)6-8(10)12-2-4-14/h14-15H,1-6H2
InChIKeyVLEONIGLLPPEFP-UHFFFAOYSA-N
MW250.34 g/mol
LogP0.88
Rot. Bonds7

About bis(2-sulfanylethyl) 2-methylidenebutanedioate

bis(2-sulfanylethyl) 2-methylidenebutanedioate (PubChem CID 54397703) has the molecular formula C9H14O4S2 and a molecular weight of 250.34 g/mol. Its IUPAC name is bis(2-sulfanylethyl) 2-methylidenebutanedioate.

Molecular Properties

Compound Namebis(2-sulfanylethyl) 2-methylidenebutanedioate
PubChem CID54397703
Molecular FormulaC9H14O4S2
Molecular Weight250.34 g/mol
Exact Mass250.03
IUPAC Namebis(2-sulfanylethyl) 2-methylidenebutanedioate
SMILESC=C(CC(=O)OCCS)C(=O)OCCS
InChIInChI=1S/C9H14O4S2/c1-7(9(11)13-3-5-15)6-8(10)12-2-4-14/h14-15H,1-6H2
InChIKeyVLEONIGLLPPEFP-UHFFFAOYSA-N
XLogP0.88
TPSA52.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

dipentyl 2-methylidenebutanedioate
CID 18618577
dioctacosyl 2-methylidenebutanedioate
CID 175314352
4-O-hexyl 1-O-octyl 2-methylidenebutanedioate
CID 174828394
dinonyl 2-methylidenebutanedioate
CID 18618584
bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) 2-methylidenebutanedioate
CID 20678086
bis(2-prop-1-enoxyethyl) 2-methylidenebutanedioate
CID 87920917
4-O-(2-hydroxyethyl) 1-O-pentyl 2-methylidenebutanedioate
CID 159609621
bis(7-methyloctyl) 2-methylidenebutanedioate
CID 89414973
3-[2-[2-(carboxymethyl)prop-2-enoyloxy]ethoxycarbonyl]but-3-enoic acid
CID 54264281
bis(3-methylsilyloxysilylpropyl) 2-methylidenebutanedioate
CID 173377399
bis[3-bis(trimethylsilyloxy)silylpropyl] 2-methylidenebutanedioate
CID 173466143
bis(octadec-9-enyl) 2-methylidenebutanedioate
CID 54504227

Frequently Asked Questions

What is the IUPAC name of bis(2-sulfanylethyl) 2-methylidenebutanedioate?
The IUPAC name of bis(2-sulfanylethyl) 2-methylidenebutanedioate (CID 54397703) is bis(2-sulfanylethyl) 2-methylidenebutanedioate.
What is the SMILES notation for bis(2-sulfanylethyl) 2-methylidenebutanedioate?
The canonical SMILES for bis(2-sulfanylethyl) 2-methylidenebutanedioate is C=C(CC(=O)OCCS)C(=O)OCCS.
What is the InChIKey of bis(2-sulfanylethyl) 2-methylidenebutanedioate?
The InChIKey is VLEONIGLLPPEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4S2/c1-7(9(11)13-3-5-15)6-8(10)12-2-4-14/h14-15H,1-6H2.
What are the key properties of bis(2-sulfanylethyl) 2-methylidenebutanedioate?
bis(2-sulfanylethyl) 2-methylidenebutanedioate has a molecular weight of 250.34 g/mol, XLogP of 0.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-sulfanylethyl) 2-methylidenebutanedioate is sourced from PubChem (CID 54397703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).