methyl (E)-2-methylpent-3-enedithioate

C7H12S2 — CID 134893983

IUPACmethyl (E)-2-methylpent-3-enedithioate
SMILESC/C=C/C(C)C(=S)SC
InChIInChI=1S/C7H12S2/c1-4-5-6(2)7(8)9-3/h4-6H,1-3H3/b5-4+
InChIKeyGWZPHDCJUMQIGS-SNAWJCMRSA-N
MW160.31 g/mol
LogP2.89
Rot. Bonds2

About methyl (E)-2-methylpent-3-enedithioate

methyl (E)-2-methylpent-3-enedithioate (PubChem CID 134893983) has the molecular formula C7H12S2 and a molecular weight of 160.31 g/mol. Its IUPAC name is methyl (E)-2-methylpent-3-enedithioate.

Molecular Properties

Compound Namemethyl (E)-2-methylpent-3-enedithioate
PubChem CID134893983
Molecular FormulaC7H12S2
Molecular Weight160.31 g/mol
Exact Mass160.04
IUPAC Namemethyl (E)-2-methylpent-3-enedithioate
SMILESC/C=C/C(C)C(=S)SC
InChIInChI=1S/C7H12S2/c1-4-5-6(2)7(8)9-3/h4-6H,1-3H3/b5-4+
InChIKeyGWZPHDCJUMQIGS-SNAWJCMRSA-N
XLogP2.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.31
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-methylpent-3-enedithioate?
The IUPAC name of methyl (E)-2-methylpent-3-enedithioate (CID 134893983) is methyl (E)-2-methylpent-3-enedithioate.
What is the SMILES notation for methyl (E)-2-methylpent-3-enedithioate?
The canonical SMILES for methyl (E)-2-methylpent-3-enedithioate is C/C=C/C(C)C(=S)SC.
What is the InChIKey of methyl (E)-2-methylpent-3-enedithioate?
The InChIKey is GWZPHDCJUMQIGS-SNAWJCMRSA-N. The full InChI is InChI=1S/C7H12S2/c1-4-5-6(2)7(8)9-3/h4-6H,1-3H3/b5-4+.
What are the key properties of methyl (E)-2-methylpent-3-enedithioate?
methyl (E)-2-methylpent-3-enedithioate has a molecular weight of 160.31 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-methylpent-3-enedithioate is sourced from PubChem (CID 134893983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).