cyclopropyl 2,3-dimethylbut-2-enedithioate

C9H14S2 — CID 15178435

IUPACcyclopropyl 2,3-dimethylbut-2-enedithioate
SMILESCC(C)=C(C)C(=S)SC1CC1
InChIInChI=1S/C9H14S2/c1-6(2)7(3)9(10)11-8-4-5-8/h8H,4-5H2,1-3H3
InChIKeySUNQFLMZWFQFML-UHFFFAOYSA-N
MW186.34 g/mol
LogP3.57
Rot. Bonds2

About cyclopropyl 2,3-dimethylbut-2-enedithioate

cyclopropyl 2,3-dimethylbut-2-enedithioate (PubChem CID 15178435) has the molecular formula C9H14S2 and a molecular weight of 186.34 g/mol. Its IUPAC name is cyclopropyl 2,3-dimethylbut-2-enedithioate.

Molecular Properties

Compound Namecyclopropyl 2,3-dimethylbut-2-enedithioate
PubChem CID15178435
Molecular FormulaC9H14S2
Molecular Weight186.34 g/mol
Exact Mass186.05
IUPAC Namecyclopropyl 2,3-dimethylbut-2-enedithioate
SMILESCC(C)=C(C)C(=S)SC1CC1
InChIInChI=1S/C9H14S2/c1-6(2)7(3)9(10)11-8-4-5-8/h8H,4-5H2,1-3H3
InChIKeySUNQFLMZWFQFML-UHFFFAOYSA-N
XLogP3.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.34
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

S-(4-hydroxycyclohexyl) ethanethioate
CID 97349473
S-cyclobutyl ethanethioate
CID 91113271
cyclohexylsulfanyl-(3-methylcyclopentyl)sulfanylmethanethione
CID 154121728
S-(3,3-dideuteriocyclobutyl) ethanethioate
CID 168956723
S-cyclopentyl 3-cyclopentyl-2-methylprop-2-enethioate
CID 91053037
methylsulfanylcyclopropane
CID 12678402
1-[(E)-3,4-dimethylhex-2-en-2-yl]sulfanyl-4-methylcyclohexane
CID 135160514
1-cyclohexylethanethione
CID 13294348
methylcyclopentane;propane-2-thione
CID 143471637
4-acetylsulfanylpiperidine-1-carboxylic acid
CID 23448271
1-(4-methylsulfanylcyclohexyl)ethanone
CID 134374203
1-(3,4-dimethylpenta-1,3-dien-2-yl)-4-methylcyclohexane
CID 163611322

Frequently Asked Questions

What is the IUPAC name of cyclopropyl 2,3-dimethylbut-2-enedithioate?
The IUPAC name of cyclopropyl 2,3-dimethylbut-2-enedithioate (CID 15178435) is cyclopropyl 2,3-dimethylbut-2-enedithioate.
What is the SMILES notation for cyclopropyl 2,3-dimethylbut-2-enedithioate?
The canonical SMILES for cyclopropyl 2,3-dimethylbut-2-enedithioate is CC(C)=C(C)C(=S)SC1CC1.
What is the InChIKey of cyclopropyl 2,3-dimethylbut-2-enedithioate?
The InChIKey is SUNQFLMZWFQFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14S2/c1-6(2)7(3)9(10)11-8-4-5-8/h8H,4-5H2,1-3H3.
What are the key properties of cyclopropyl 2,3-dimethylbut-2-enedithioate?
cyclopropyl 2,3-dimethylbut-2-enedithioate has a molecular weight of 186.34 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl 2,3-dimethylbut-2-enedithioate is sourced from PubChem (CID 15178435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).