methyl 3-hydroxy-4-methylpent-4-enedithioate

C7H12OS2 — CID 14709574

IUPACmethyl 3-hydroxy-4-methylpent-4-enedithioate
SMILESC=C(C)C(O)CC(=S)SC
InChIInChI=1S/C7H12OS2/c1-5(2)6(8)4-7(9)10-3/h6,8H,1,4H2,2-3H3
InChIKeyKSRZIWPOACBGCG-UHFFFAOYSA-N
MW176.31 g/mol
LogP2.00
Rot. Bonds3

About methyl 3-hydroxy-4-methylpent-4-enedithioate

methyl 3-hydroxy-4-methylpent-4-enedithioate (PubChem CID 14709574) has the molecular formula C7H12OS2 and a molecular weight of 176.31 g/mol. Its IUPAC name is methyl 3-hydroxy-4-methylpent-4-enedithioate.

Molecular Properties

Compound Namemethyl 3-hydroxy-4-methylpent-4-enedithioate
PubChem CID14709574
Molecular FormulaC7H12OS2
Molecular Weight176.31 g/mol
Exact Mass176.03
IUPAC Namemethyl 3-hydroxy-4-methylpent-4-enedithioate
SMILESC=C(C)C(O)CC(=S)SC
InChIInChI=1S/C7H12OS2/c1-5(2)6(8)4-7(9)10-3/h6,8H,1,4H2,2-3H3
InChIKeyKSRZIWPOACBGCG-UHFFFAOYSA-N
XLogP2.00
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.31
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-hydroxy-4-methylpent-4-enedithioate?
The IUPAC name of methyl 3-hydroxy-4-methylpent-4-enedithioate (CID 14709574) is methyl 3-hydroxy-4-methylpent-4-enedithioate.
What is the SMILES notation for methyl 3-hydroxy-4-methylpent-4-enedithioate?
The canonical SMILES for methyl 3-hydroxy-4-methylpent-4-enedithioate is C=C(C)C(O)CC(=S)SC.
What is the InChIKey of methyl 3-hydroxy-4-methylpent-4-enedithioate?
The InChIKey is KSRZIWPOACBGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12OS2/c1-5(2)6(8)4-7(9)10-3/h6,8H,1,4H2,2-3H3.
What are the key properties of methyl 3-hydroxy-4-methylpent-4-enedithioate?
methyl 3-hydroxy-4-methylpent-4-enedithioate has a molecular weight of 176.31 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-4-methylpent-4-enedithioate is sourced from PubChem (CID 14709574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).