[(E)-6,6-difluoro-5-methylhex-3-enyl] N,N-diethylcarbamodithioate

C12H21F2NS2 — CID 23020186

IUPAC[(E)-6,6-difluoro-5-methylhex-3-enyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC/C=C/C(C)C(F)F
InChIInChI=1S/C12H21F2NS2/c1-4-15(5-2)12(16)17-9-7-6-8-10(3)11(13)14/h6,8,10-11H,4-5,7,9H2,1-3H3/b8-6+
InChIKeyMMDUHNLQXFANFN-SOFGYWHQSA-N
MW281.44 g/mol
LogP4.19
Rot. Bonds7

About [(E)-6,6-difluoro-5-methylhex-3-enyl] N,N-diethylcarbamodithioate

[(E)-6,6-difluoro-5-methylhex-3-enyl] N,N-diethylcarbamodithioate (PubChem CID 23020186) has the molecular formula C12H21F2NS2 and a molecular weight of 281.44 g/mol. Its IUPAC name is [(E)-6,6-difluoro-5-methylhex-3-enyl] N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[(E)-6,6-difluoro-5-methylhex-3-enyl] N,N-diethylcarbamodithioate
PubChem CID23020186
Molecular FormulaC12H21F2NS2
Molecular Weight281.44 g/mol
Exact Mass281.11
IUPAC Name[(E)-6,6-difluoro-5-methylhex-3-enyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC/C=C/C(C)C(F)F
InChIInChI=1S/C12H21F2NS2/c1-4-15(5-2)12(16)17-9-7-6-8-10(3)11(13)14/h6,8,10-11H,4-5,7,9H2,1-3H3/b8-6+
InChIKeyMMDUHNLQXFANFN-SOFGYWHQSA-N
XLogP4.19
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [(E)-6,6-difluoro-5-methylhex-3-enyl] N,N-diethylcarbamodithioate?
The IUPAC name of [(E)-6,6-difluoro-5-methylhex-3-enyl] N,N-diethylcarbamodithioate (CID 23020186) is [(E)-6,6-difluoro-5-methylhex-3-enyl] N,N-diethylcarbamodithioate.
What is the SMILES notation for [(E)-6,6-difluoro-5-methylhex-3-enyl] N,N-diethylcarbamodithioate?
The canonical SMILES for [(E)-6,6-difluoro-5-methylhex-3-enyl] N,N-diethylcarbamodithioate is CCN(CC)C(=S)SCC/C=C/C(C)C(F)F.
What is the InChIKey of [(E)-6,6-difluoro-5-methylhex-3-enyl] N,N-diethylcarbamodithioate?
The InChIKey is MMDUHNLQXFANFN-SOFGYWHQSA-N. The full InChI is InChI=1S/C12H21F2NS2/c1-4-15(5-2)12(16)17-9-7-6-8-10(3)11(13)14/h6,8,10-11H,4-5,7,9H2,1-3H3/b8-6+.
What are the key properties of [(E)-6,6-difluoro-5-methylhex-3-enyl] N,N-diethylcarbamodithioate?
[(E)-6,6-difluoro-5-methylhex-3-enyl] N,N-diethylcarbamodithioate has a molecular weight of 281.44 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-6,6-difluoro-5-methylhex-3-enyl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 23020186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).