2-methylprop-2-enoic acid;propane-1,2-dithiol

C7H14O2S2 — CID 87243789

IUPAC2-methylprop-2-enoic acid;propane-1,2-dithiol
SMILESC=C(C)C(=O)O.CC(S)CS
InChIInChI=1S/C4H6O2.C3H8S2/c1-3(2)4(5)6;1-3(5)2-4/h1H2,2H3,(H,5,6);3-5H,2H2,1H3
InChIKeyRDSVDFIUFGACLQ-UHFFFAOYSA-N
MW194.32 g/mol
LogP1.88
Rot. Bonds2

About 2-methylprop-2-enoic acid;propane-1,2-dithiol

2-methylprop-2-enoic acid;propane-1,2-dithiol (PubChem CID 87243789) has the molecular formula C7H14O2S2 and a molecular weight of 194.32 g/mol. Its IUPAC name is 2-methylprop-2-enoic acid;propane-1,2-dithiol.

Molecular Properties

Compound Name2-methylprop-2-enoic acid;propane-1,2-dithiol
PubChem CID87243789
Molecular FormulaC7H14O2S2
Molecular Weight194.32 g/mol
Exact Mass194.04
IUPAC Name2-methylprop-2-enoic acid;propane-1,2-dithiol
SMILESC=C(C)C(=O)O.CC(S)CS
InChIInChI=1S/C4H6O2.C3H8S2/c1-3(2)4(5)6;1-3(5)2-4/h1H2,2H3,(H,5,6);3-5H,2H2,1H3
InChIKeyRDSVDFIUFGACLQ-UHFFFAOYSA-N
XLogP1.88
TPSA37.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

2-methylprop-2-enoic acid;hexakis(propane-1,2-diol)
CID 172778352
bis(2-methylprop-2-enoic acid);tetrakis(propane-1,2-diol)
CID 173141679
2-Propenoic acid,2-methyl-, aluminum salt (3:1)
CID 87069865
CID 131883821
CID 131883821
tris(2-methylprop-2-enoic acid);yttrium
CID 121233543
acetic acid;2-methylprop-2-enoic acid
CID 21426946
ethane;bis(2-methylprop-2-enoic acid)
CID 87619293
tris(2-methylprop-2-enoic acid);zirconium
CID 175448767
ethene;bis(2-methylprop-2-enoic acid)
CID 158500428
λ2-plumbane;2-methylprop-2-enoic acid
CID 173012443
2-methylprop-2-enoic acid;tris(propan-2-olate);titanium(3+)
CID 175340014
bis(2-methylprop-2-enoic acid);1-(1-sulfanylethylsulfanyloxysulfanyl)ethanethiol
CID 174561234

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enoic acid;propane-1,2-dithiol?
The IUPAC name of 2-methylprop-2-enoic acid;propane-1,2-dithiol (CID 87243789) is 2-methylprop-2-enoic acid;propane-1,2-dithiol.
What is the SMILES notation for 2-methylprop-2-enoic acid;propane-1,2-dithiol?
The canonical SMILES for 2-methylprop-2-enoic acid;propane-1,2-dithiol is C=C(C)C(=O)O.CC(S)CS.
What is the InChIKey of 2-methylprop-2-enoic acid;propane-1,2-dithiol?
The InChIKey is RDSVDFIUFGACLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2.C3H8S2/c1-3(2)4(5)6;1-3(5)2-4/h1H2,2H3,(H,5,6);3-5H,2H2,1H3.
What are the key properties of 2-methylprop-2-enoic acid;propane-1,2-dithiol?
2-methylprop-2-enoic acid;propane-1,2-dithiol has a molecular weight of 194.32 g/mol, XLogP of 1.88, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enoic acid;propane-1,2-dithiol is sourced from PubChem (CID 87243789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).