bis(2-methylprop-2-enoic acid);1-(1-sulfanylethylsulfanyloxysulfanyl)ethanethiol

C12H22O5S4 — CID 174561234

IUPACbis(2-methylprop-2-enoic acid);1-(1-sulfanylethylsulfanyloxysulfanyl)ethanethiol
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.CC(S)SOSC(C)S
InChIInChI=1S/2C4H6O2.C4H10OS4/c2*1-3(2)4(5)6;1-3(6)8-5-9-4(2)7/h2*1H2,2H3,(H,5,6);3-4,6-7H,1-2H3
InChIKeyNKZYUXXFKMAEOC-UHFFFAOYSA-N
MW374.57 g/mol
LogP4.15
Rot. Bonds6

About bis(2-methylprop-2-enoic acid);1-(1-sulfanylethylsulfanyloxysulfanyl)ethanethiol

bis(2-methylprop-2-enoic acid);1-(1-sulfanylethylsulfanyloxysulfanyl)ethanethiol (PubChem CID 174561234) has the molecular formula C12H22O5S4 and a molecular weight of 374.57 g/mol. Its IUPAC name is bis(2-methylprop-2-enoic acid);1-(1-sulfanylethylsulfanyloxysulfanyl)ethanethiol.

Molecular Properties

Compound Namebis(2-methylprop-2-enoic acid);1-(1-sulfanylethylsulfanyloxysulfanyl)ethanethiol
PubChem CID174561234
Molecular FormulaC12H22O5S4
Molecular Weight374.57 g/mol
Exact Mass374.04
IUPAC Namebis(2-methylprop-2-enoic acid);1-(1-sulfanylethylsulfanyloxysulfanyl)ethanethiol
SMILESC=C(C)C(=O)O.C=C(C)C(=O)O.CC(S)SOSC(C)S
InChIInChI=1S/2C4H6O2.C4H10OS4/c2*1-3(2)4(5)6;1-3(6)8-5-9-4(2)7/h2*1H2,2H3,(H,5,6);3-4,6-7H,1-2H3
InChIKeyNKZYUXXFKMAEOC-UHFFFAOYSA-N
XLogP4.15
TPSA83.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.57
LogP ≤ 54.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-methylprop-2-enoic acid;propane-1,2-dithiol
CID 87243789
tris(2-methylprop-2-enoic acid);yttrium
CID 121233543
2-Propenoic acid,2-methyl-, aluminum salt (3:1)
CID 87069865
CID 131883821
CID 131883821
ethane;bis(2-methylprop-2-enoic acid)
CID 87619293
acetic acid;2-methylprop-2-enoic acid
CID 21426946
ethene;bis(2-methylprop-2-enoic acid)
CID 158500428
tris(2-methylprop-2-enoic acid);zirconium
CID 175448767
λ2-plumbane;2-methylprop-2-enoic acid
CID 173012443
2-methylprop-2-enoic acid;tris(propan-2-olate);titanium(3+)
CID 175340014
CID 174929584
CID 174929584
chromium;bis(2-methylprop-2-enoic acid);hydrate
CID 165107719

Frequently Asked Questions

What is the IUPAC name of bis(2-methylprop-2-enoic acid);1-(1-sulfanylethylsulfanyloxysulfanyl)ethanethiol?
The IUPAC name of bis(2-methylprop-2-enoic acid);1-(1-sulfanylethylsulfanyloxysulfanyl)ethanethiol (CID 174561234) is bis(2-methylprop-2-enoic acid);1-(1-sulfanylethylsulfanyloxysulfanyl)ethanethiol.
What is the SMILES notation for bis(2-methylprop-2-enoic acid);1-(1-sulfanylethylsulfanyloxysulfanyl)ethanethiol?
The canonical SMILES for bis(2-methylprop-2-enoic acid);1-(1-sulfanylethylsulfanyloxysulfanyl)ethanethiol is C=C(C)C(=O)O.C=C(C)C(=O)O.CC(S)SOSC(C)S.
What is the InChIKey of bis(2-methylprop-2-enoic acid);1-(1-sulfanylethylsulfanyloxysulfanyl)ethanethiol?
The InChIKey is NKZYUXXFKMAEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H6O2.C4H10OS4/c2*1-3(2)4(5)6;1-3(6)8-5-9-4(2)7/h2*1H2,2H3,(H,5,6);3-4,6-7H,1-2H3.
What are the key properties of bis(2-methylprop-2-enoic acid);1-(1-sulfanylethylsulfanyloxysulfanyl)ethanethiol?
bis(2-methylprop-2-enoic acid);1-(1-sulfanylethylsulfanyloxysulfanyl)ethanethiol has a molecular weight of 374.57 g/mol, XLogP of 4.15, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylprop-2-enoic acid);1-(1-sulfanylethylsulfanyloxysulfanyl)ethanethiol is sourced from PubChem (CID 174561234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).