carbonodithioic S,S-acid;methyl 2-methylprop-2-enoate

C6H10O3S2 — CID 87195360

IUPACcarbonodithioic S,S-acid;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.O=C(S)S
InChIInChI=1S/C5H8O2.CH2OS2/c1-4(2)5(6)7-3;2-1(3)4/h1H2,2-3H3;(H2,2,3,4)
InChIKeyGVXBKTWDZGIDFF-UHFFFAOYSA-N
MW194.28 g/mol
LogP1.70
Rot. Bonds1

About carbonodithioic S,S-acid;methyl 2-methylprop-2-enoate

carbonodithioic S,S-acid;methyl 2-methylprop-2-enoate (PubChem CID 87195360) has the molecular formula C6H10O3S2 and a molecular weight of 194.28 g/mol. Its IUPAC name is carbonodithioic S,S-acid;methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namecarbonodithioic S,S-acid;methyl 2-methylprop-2-enoate
PubChem CID87195360
Molecular FormulaC6H10O3S2
Molecular Weight194.28 g/mol
Exact Mass194.01
IUPAC Namecarbonodithioic S,S-acid;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.O=C(S)S
InChIInChI=1S/C5H8O2.CH2OS2/c1-4(2)5(6)7-3;2-1(3)4/h1H2,2-3H3;(H2,2,3,4)
InChIKeyGVXBKTWDZGIDFF-UHFFFAOYSA-N
XLogP1.70
TPSA43.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze carbonodithioic S,S-acid;methyl 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methane;bis(methyl 2-methylprop-2-enoate)
CID 159008219
methyl 2-methylprop-2-enoate;nickel
CID 88732958
methyl 2-methylprop-2-enoate;propan-2-one
CID 18939878
methyl 2-methylprop-2-enoate;polane
CID 173074189
methyl 2-methylprop-2-enoate;phosphane
CID 158704529
hydroxylamine;methyl 2-methylprop-2-enoate
CID 174509239
azane;ethane;bis(methyl 2-methylprop-2-enoate)
CID 173203662
deuterium monohydride;methyl 2-methylprop-2-enoate
CID 161063033
cyclopropanone;methyl 2-methylprop-2-enoate
CID 69017086
1,2-dimethoxyethane;methyl 2-methylprop-2-enoate
CID 175106203
acetic acid;acetylene;methyl 2-methylprop-2-enoate
CID 88821199
methyl 2-methylprop-2-enoate;tribromobismuthane
CID 88520030

Frequently Asked Questions

What is the IUPAC name of carbonodithioic S,S-acid;methyl 2-methylprop-2-enoate?
The IUPAC name of carbonodithioic S,S-acid;methyl 2-methylprop-2-enoate (CID 87195360) is carbonodithioic S,S-acid;methyl 2-methylprop-2-enoate.
What is the SMILES notation for carbonodithioic S,S-acid;methyl 2-methylprop-2-enoate?
The canonical SMILES for carbonodithioic S,S-acid;methyl 2-methylprop-2-enoate is C=C(C)C(=O)OC.O=C(S)S.
What is the InChIKey of carbonodithioic S,S-acid;methyl 2-methylprop-2-enoate?
The InChIKey is GVXBKTWDZGIDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.CH2OS2/c1-4(2)5(6)7-3;2-1(3)4/h1H2,2-3H3;(H2,2,3,4).
What are the key properties of carbonodithioic S,S-acid;methyl 2-methylprop-2-enoate?
carbonodithioic S,S-acid;methyl 2-methylprop-2-enoate has a molecular weight of 194.28 g/mol, XLogP of 1.70, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbonodithioic S,S-acid;methyl 2-methylprop-2-enoate is sourced from PubChem (CID 87195360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).