(E)-2-propan-2-ylhex-2-enedithioic acid

C9H16S2 — CID 15178424

IUPAC(E)-2-propan-2-ylhex-2-enedithioic acid
SMILESCCC/C=C(/C(=S)S)C(C)C
InChIInChI=1S/C9H16S2/c1-4-5-6-8(7(2)3)9(10)11/h6-7H,4-5H2,1-3H3,(H,10,11)/b8-6+
InChIKeyKUOASHCAHIZOHZ-SOFGYWHQSA-N
MW188.36 g/mol
LogP3.63
Rot. Bonds4

About (E)-2-propan-2-ylhex-2-enedithioic acid

(E)-2-propan-2-ylhex-2-enedithioic acid (PubChem CID 15178424) has the molecular formula C9H16S2 and a molecular weight of 188.36 g/mol. Its IUPAC name is (E)-2-propan-2-ylhex-2-enedithioic acid.

Molecular Properties

Compound Name(E)-2-propan-2-ylhex-2-enedithioic acid
PubChem CID15178424
Molecular FormulaC9H16S2
Molecular Weight188.36 g/mol
Exact Mass188.07
IUPAC Name(E)-2-propan-2-ylhex-2-enedithioic acid
SMILESCCC/C=C(/C(=S)S)C(C)C
InChIInChI=1S/C9H16S2/c1-4-5-6-8(7(2)3)9(10)11/h6-7H,4-5H2,1-3H3,(H,10,11)/b8-6+
InChIKeyKUOASHCAHIZOHZ-SOFGYWHQSA-N
XLogP3.63
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.36
LogP ≤ 53.63
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

hydrogen peroxide;2-methyl-3-propan-2-ylhept-3-ene
CID 172808064
2-methyloct-2-enedithioic acid
CID 154520856
1-N,1-N'-di(propan-2-yl)pent-1-ene-1,1-diamine
CID 139931013
3-methylhept-3-en-2-amine
CID 130574470
(E)-3-methylhept-3-en-2-amine
CID 163910373
pent-1-ene-1,1-diol
CID 21473005
1-ethyl-1-[(Z)-2-methylhept-3-en-3-yl]hydrazine
CID 170227673
2-propan-2-yloxyhex-2-ene
CID 123193761
(E,3R)-2-methyl-4-propyloct-4-en-3-ol
CID 11019550
(E)-2-methyl-4-propyloct-4-en-3-ol
CID 102155759
(Z)-4-ethyl-2-methyloct-4-en-3-imine
CID 176962442
4-prop-2-enylocta-1,4-diene
CID 173317146

Frequently Asked Questions

What is the IUPAC name of (E)-2-propan-2-ylhex-2-enedithioic acid?
The IUPAC name of (E)-2-propan-2-ylhex-2-enedithioic acid (CID 15178424) is (E)-2-propan-2-ylhex-2-enedithioic acid.
What is the SMILES notation for (E)-2-propan-2-ylhex-2-enedithioic acid?
The canonical SMILES for (E)-2-propan-2-ylhex-2-enedithioic acid is CCC/C=C(/C(=S)S)C(C)C.
What is the InChIKey of (E)-2-propan-2-ylhex-2-enedithioic acid?
The InChIKey is KUOASHCAHIZOHZ-SOFGYWHQSA-N. The full InChI is InChI=1S/C9H16S2/c1-4-5-6-8(7(2)3)9(10)11/h6-7H,4-5H2,1-3H3,(H,10,11)/b8-6+.
What are the key properties of (E)-2-propan-2-ylhex-2-enedithioic acid?
(E)-2-propan-2-ylhex-2-enedithioic acid has a molecular weight of 188.36 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-propan-2-ylhex-2-enedithioic acid is sourced from PubChem (CID 15178424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).