2-methyloct-2-enedithioic acid

C9H16S2 — CID 154520856

IUPAC2-methyloct-2-enedithioic acid
SMILESCCCCCC=C(C)C(=S)S
InChIInChI=1S/C9H16S2/c1-3-4-5-6-7-8(2)9(10)11/h7H,3-6H2,1-2H3,(H,10,11)
InChIKeyVOBZWENROPSXIN-UHFFFAOYSA-N
MW188.36 g/mol
LogP3.77
Rot. Bonds5

About 2-methyloct-2-enedithioic acid

2-methyloct-2-enedithioic acid (PubChem CID 154520856) has the molecular formula C9H16S2 and a molecular weight of 188.36 g/mol. Its IUPAC name is 2-methyloct-2-enedithioic acid.

Molecular Properties

Compound Name2-methyloct-2-enedithioic acid
PubChem CID154520856
Molecular FormulaC9H16S2
Molecular Weight188.36 g/mol
Exact Mass188.07
IUPAC Name2-methyloct-2-enedithioic acid
SMILESCCCCCC=C(C)C(=S)S
InChIInChI=1S/C9H16S2/c1-3-4-5-6-7-8(2)9(10)11/h7H,3-6H2,1-2H3,(H,10,11)
InChIKeyVOBZWENROPSXIN-UHFFFAOYSA-N
XLogP3.77
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.36
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methylpentadec-2-enethioic S-acid
CID 87863769
2,3,4-trimethyldeca-2,4-diene
CID 123317251
(Z)-3-methylnon-3-en-2-one
CID 98567788
1-sulfanyltetradec-1-en-1-ol
CID 175360116
(Z)-2-methylnon-2-enoic acid
CID 19098031
(E)-2-methylnonacos-2-enoic acid
CID 87108662
2-methylhentriacont-2-enoic acid
CID 141160211
(E)-2-methylhexadec-2-enamide
CID 87240184
2-methylnonacos-2-enamide
CID 141002865
2-methylheptadec-2-enoic acid;hydrofluoride
CID 174883773
2-methyldodec-2-enoyl chloride
CID 72833281
4,5-dimethyldeca-3,5-diene
CID 76540100

Frequently Asked Questions

What is the IUPAC name of 2-methyloct-2-enedithioic acid?
The IUPAC name of 2-methyloct-2-enedithioic acid (CID 154520856) is 2-methyloct-2-enedithioic acid.
What is the SMILES notation for 2-methyloct-2-enedithioic acid?
The canonical SMILES for 2-methyloct-2-enedithioic acid is CCCCCC=C(C)C(=S)S.
What is the InChIKey of 2-methyloct-2-enedithioic acid?
The InChIKey is VOBZWENROPSXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16S2/c1-3-4-5-6-7-8(2)9(10)11/h7H,3-6H2,1-2H3,(H,10,11).
What are the key properties of 2-methyloct-2-enedithioic acid?
2-methyloct-2-enedithioic acid has a molecular weight of 188.36 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyloct-2-enedithioic acid is sourced from PubChem (CID 154520856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).