2-methyl-2-prop-2-enylpent-4-enedithioic acid

C9H14S2 — CID 87691596

IUPAC2-methyl-2-prop-2-enylpent-4-enedithioic acid
SMILESC=CCC(C)(CC=C)C(=S)S
InChIInChI=1S/C9H14S2/c1-4-6-9(3,7-5-2)8(10)11/h4-5H,1-2,6-7H2,3H3,(H,10,11)
InChIKeyOKTHVDCLTHKWRO-UHFFFAOYSA-N
MW186.34 g/mol
LogP3.40
Rot. Bonds5

About 2-methyl-2-prop-2-enylpent-4-enedithioic acid

2-methyl-2-prop-2-enylpent-4-enedithioic acid (PubChem CID 87691596) has the molecular formula C9H14S2 and a molecular weight of 186.34 g/mol. Its IUPAC name is 2-methyl-2-prop-2-enylpent-4-enedithioic acid.

Molecular Properties

Compound Name2-methyl-2-prop-2-enylpent-4-enedithioic acid
PubChem CID87691596
Molecular FormulaC9H14S2
Molecular Weight186.34 g/mol
Exact Mass186.05
IUPAC Name2-methyl-2-prop-2-enylpent-4-enedithioic acid
SMILESC=CCC(C)(CC=C)C(=S)S
InChIInChI=1S/C9H14S2/c1-4-6-9(3,7-5-2)8(10)11/h4-5H,1-2,6-7H2,3H3,(H,10,11)
InChIKeyOKTHVDCLTHKWRO-UHFFFAOYSA-N
XLogP3.40
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.34
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-prop-2-enylpent-4-enedithioic acid?
The IUPAC name of 2-methyl-2-prop-2-enylpent-4-enedithioic acid (CID 87691596) is 2-methyl-2-prop-2-enylpent-4-enedithioic acid.
What is the SMILES notation for 2-methyl-2-prop-2-enylpent-4-enedithioic acid?
The canonical SMILES for 2-methyl-2-prop-2-enylpent-4-enedithioic acid is C=CCC(C)(CC=C)C(=S)S.
What is the InChIKey of 2-methyl-2-prop-2-enylpent-4-enedithioic acid?
The InChIKey is OKTHVDCLTHKWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14S2/c1-4-6-9(3,7-5-2)8(10)11/h4-5H,1-2,6-7H2,3H3,(H,10,11).
What are the key properties of 2-methyl-2-prop-2-enylpent-4-enedithioic acid?
2-methyl-2-prop-2-enylpent-4-enedithioic acid has a molecular weight of 186.34 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-prop-2-enylpent-4-enedithioic acid is sourced from PubChem (CID 87691596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).