(Z)-2-methylbut-2-enedithioic acid

C5H8S2 — CID 18646136

IUPAC(Z)-2-methylbut-2-enedithioic acid
SMILESC/C=C(/C)C(=S)S
InChIInChI=1S/C5H8S2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3-
InChIKeyXFQQQDFYTFBFHZ-ARJAWSKDSA-N
MW132.25 g/mol
LogP2.21
Rot. Bonds1

About (Z)-2-methylbut-2-enedithioic acid

(Z)-2-methylbut-2-enedithioic acid (PubChem CID 18646136) has the molecular formula C5H8S2 and a molecular weight of 132.25 g/mol. Its IUPAC name is (Z)-2-methylbut-2-enedithioic acid.

Molecular Properties

Compound Name(Z)-2-methylbut-2-enedithioic acid
PubChem CID18646136
Molecular FormulaC5H8S2
Molecular Weight132.25 g/mol
Exact Mass132.01
IUPAC Name(Z)-2-methylbut-2-enedithioic acid
SMILESC/C=C(/C)C(=S)S
InChIInChI=1S/C5H8S2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3-
InChIKeyXFQQQDFYTFBFHZ-ARJAWSKDSA-N
XLogP2.21
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.25
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-methyloct-2-enedithioic acid
CID 154520856
methane;(2E,4Z,6E)-3,4,5,6-tetramethylocta-2,4,6-triene
CID 144531005
ethane;(3E,5Z)-5-methylhepta-1,3,5-triene-4-thiol
CID 144628766
3-methylpent-3-en-2-ylidenetungsten
CID 23389049
(E)-3-methylpent-3-en-2-one;(Z)-3-methylpent-3-en-2-one
CID 101043004
bis(carbamodithioic acid);2-methylprop-1-ene
CID 88714741
2-methylbut-2-ene;prop-1-ene-2-thiol
CID 156752035
(E)-3-methylpent-3-en-2-one;(Z)-3-methylpent-3-en-2-one;propan-2-one
CID 158336786
(2E,4E)-3-chloro-4-methylhexa-2,4-diene
CID 144881420
ethanethioic S-acid;prop-1-ene
CID 174856563
magnesium;ethylidenecarbamodithioic acid;hydride
CID 174615628
2-bromoprop-1-en-1-ol
CID 71347780

Frequently Asked Questions

What is the IUPAC name of (Z)-2-methylbut-2-enedithioic acid?
The IUPAC name of (Z)-2-methylbut-2-enedithioic acid (CID 18646136) is (Z)-2-methylbut-2-enedithioic acid.
What is the SMILES notation for (Z)-2-methylbut-2-enedithioic acid?
The canonical SMILES for (Z)-2-methylbut-2-enedithioic acid is C/C=C(/C)C(=S)S.
What is the InChIKey of (Z)-2-methylbut-2-enedithioic acid?
The InChIKey is XFQQQDFYTFBFHZ-ARJAWSKDSA-N. The full InChI is InChI=1S/C5H8S2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3-.
What are the key properties of (Z)-2-methylbut-2-enedithioic acid?
(Z)-2-methylbut-2-enedithioic acid has a molecular weight of 132.25 g/mol, XLogP of 2.21, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methylbut-2-enedithioic acid is sourced from PubChem (CID 18646136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).