[(3S)-5-bromo-4-methyl-1,1-dioxo-2,3-dihydrothiophen-3-yl] N,N-diethylcarbamodithioate

C10H16BrNO2S3 — CID 40524804

IUPAC[(3S)-5-bromo-4-methyl-1,1-dioxo-2,3-dihydrothiophen-3-yl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)S[C@@H]1CS(=O)(=O)C(Br)=C1C
InChIInChI=1S/C10H16BrNO2S3/c1-4-12(5-2)10(15)16-8-6-17(13,14)9(11)7(8)3/h8H,4-6H2,1-3H3/t8-/m1/s1
InChIKeyAOBZZWXFGXRCGB-MRVPVSSYSA-N
MW358.35 g/mol
LogP2.77
Rot. Bonds3

About [(3S)-5-bromo-4-methyl-1,1-dioxo-2,3-dihydrothiophen-3-yl] N,N-diethylcarbamodithioate

[(3S)-5-bromo-4-methyl-1,1-dioxo-2,3-dihydrothiophen-3-yl] N,N-diethylcarbamodithioate (PubChem CID 40524804) has the molecular formula C10H16BrNO2S3 and a molecular weight of 358.35 g/mol. Its IUPAC name is [(3S)-5-bromo-4-methyl-1,1-dioxo-2,3-dihydrothiophen-3-yl] N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[(3S)-5-bromo-4-methyl-1,1-dioxo-2,3-dihydrothiophen-3-yl] N,N-diethylcarbamodithioate
PubChem CID40524804
Molecular FormulaC10H16BrNO2S3
Molecular Weight358.35 g/mol
Exact Mass356.95
IUPAC Name[(3S)-5-bromo-4-methyl-1,1-dioxo-2,3-dihydrothiophen-3-yl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)S[C@@H]1CS(=O)(=O)C(Br)=C1C
InChIInChI=1S/C10H16BrNO2S3/c1-4-12(5-2)10(15)16-8-6-17(13,14)9(11)7(8)3/h8H,4-6H2,1-3H3/t8-/m1/s1
InChIKeyAOBZZWXFGXRCGB-MRVPVSSYSA-N
XLogP2.77
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-5-bromo-4-methyl-1,1-dioxo-2,3-dihydrothiophen-3-yl] N,N-diethylcarbamodithioate
CID 40524807
(5-bromo-4-methyl-1,1-dioxo-2,3-dihydrothiophen-3-yl) N,N-diethylcarbamodithioate
CID 3835435
(1,1-dioxo-2,3-dihydrothiophen-3-yl) N,N-diethylcarbamodithioate
CID 3699587
[(3S,5R)-5-methyl-2-oxooxolan-3-yl] N,N-diethylcarbamodithioate
CID 94870764
[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl] N,N-diethylcarbamodithioate
CID 695301
(3-oxocyclohexyl) N,N-diethylcarbamodithioate
CID 11586818
(2-hydroxycyclohexyl) N,N-diethylcarbamodithioate
CID 71421725
diethylcarbamothioylsulfanyl N,N-diethylcarbamodithioate;gold
CID 87918592
[2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate
CID 8902315
(diethylcarbamothioyltrisulfanyl) N,N-diethylcarbamodithioate
CID 54321887
S-(diethylcarbamothioylsulfanyl) N,N-diethylcarbamothioate
CID 122489157
(4-bromophenyl)sulfonyl N,N-diethylcarbamodithioate
CID 101124249

Frequently Asked Questions

What is the IUPAC name of [(3S)-5-bromo-4-methyl-1,1-dioxo-2,3-dihydrothiophen-3-yl] N,N-diethylcarbamodithioate?
The IUPAC name of [(3S)-5-bromo-4-methyl-1,1-dioxo-2,3-dihydrothiophen-3-yl] N,N-diethylcarbamodithioate (CID 40524804) is [(3S)-5-bromo-4-methyl-1,1-dioxo-2,3-dihydrothiophen-3-yl] N,N-diethylcarbamodithioate.
What is the SMILES notation for [(3S)-5-bromo-4-methyl-1,1-dioxo-2,3-dihydrothiophen-3-yl] N,N-diethylcarbamodithioate?
The canonical SMILES for [(3S)-5-bromo-4-methyl-1,1-dioxo-2,3-dihydrothiophen-3-yl] N,N-diethylcarbamodithioate is CCN(CC)C(=S)S[C@@H]1CS(=O)(=O)C(Br)=C1C.
What is the InChIKey of [(3S)-5-bromo-4-methyl-1,1-dioxo-2,3-dihydrothiophen-3-yl] N,N-diethylcarbamodithioate?
The InChIKey is AOBZZWXFGXRCGB-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H16BrNO2S3/c1-4-12(5-2)10(15)16-8-6-17(13,14)9(11)7(8)3/h8H,4-6H2,1-3H3/t8-/m1/s1.
What are the key properties of [(3S)-5-bromo-4-methyl-1,1-dioxo-2,3-dihydrothiophen-3-yl] N,N-diethylcarbamodithioate?
[(3S)-5-bromo-4-methyl-1,1-dioxo-2,3-dihydrothiophen-3-yl] N,N-diethylcarbamodithioate has a molecular weight of 358.35 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-5-bromo-4-methyl-1,1-dioxo-2,3-dihydrothiophen-3-yl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 40524804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).