[(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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Related Compounds

O-(6,6-difluoro-5-methylhex-3-enyl) N,N-diethylcarbamothioate
CID 173145927
3-hydroxypropyl N,N-diethylcarbamodithioate
CID 16726125
2-(diethylcarbamothioylsulfanyl)ethanesulfonic acid
CID 3014360
(3-hydroxy-3-methylbutyl) N,N-diethylcarbamodithioate
CID 111753425
8-hydroxyoctyl N,N-diethylcarbamodithioate
CID 15486285
2-phenylpropyl N,N-diethylcarbamodithioate
CID 150642296
2-pyrrolidin-1-ylethyl N,N-diethylcarbamodithioate
CID 174636452
[(Z)-5,5,5-trichloropent-2-enyl] N,N-diethylcarbamodithioate
CID 5385983
diethylcarbamothioylsulfanyl N,N-diethylcarbamodithioate;gold
CID 87918592
2-(3-methyloxetan-3-yl)ethyl N,N-diethylcarbamodithioate
CID 174674399
2-[carboxymethyl-[3-(diethylcarbamothioylsulfanyl)propanoyl]amino]acetic acid
CID 166675580
2-[ethyl(phenyl)carbamothioyl]sulfanylethyl N-ethyl-N-phenylcarbamodithioate
CID 102275422

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).