2-(3-methyloxetan-3-yl)ethyl N,N-diethylcarbamodithioate

C11H21NOS2 — CID 174674399

IUPAC2-(3-methyloxetan-3-yl)ethyl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCCC1(C)COC1
InChIInChI=1S/C11H21NOS2/c1-4-12(5-2)10(14)15-7-6-11(3)8-13-9-11/h4-9H2,1-3H3
InChIKeyDDCYPZBDILHLRJ-UHFFFAOYSA-N
MW247.43 g/mol
LogP2.77
Rot. Bonds5

About 2-(3-methyloxetan-3-yl)ethyl N,N-diethylcarbamodithioate

2-(3-methyloxetan-3-yl)ethyl N,N-diethylcarbamodithioate (PubChem CID 174674399) has the molecular formula C11H21NOS2 and a molecular weight of 247.43 g/mol. Its IUPAC name is 2-(3-methyloxetan-3-yl)ethyl N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name2-(3-methyloxetan-3-yl)ethyl N,N-diethylcarbamodithioate
PubChem CID174674399
Molecular FormulaC11H21NOS2
Molecular Weight247.43 g/mol
Exact Mass247.11
IUPAC Name2-(3-methyloxetan-3-yl)ethyl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCCC1(C)COC1
InChIInChI=1S/C11H21NOS2/c1-4-12(5-2)10(14)15-7-6-11(3)8-13-9-11/h4-9H2,1-3H3
InChIKeyDDCYPZBDILHLRJ-UHFFFAOYSA-N
XLogP2.77
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.43
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N-[2-(3-methyloxetan-3-yl)ethyl]acetamide
CID 144689131
2-pyrrolidin-1-ylethyl N,N-diethylcarbamodithioate
CID 174636452
3-hydroxypropyl N,N-diethylcarbamodithioate
CID 16726125
8-hydroxyoctyl N,N-diethylcarbamodithioate
CID 15486285
(3-hydroxy-3-methylbutyl) N,N-diethylcarbamodithioate
CID 111753425
2-(diethylcarbamothioylsulfanyl)ethanesulfonic acid
CID 3014360
diethylcarbamothioylsulfanyl N,N-diethylcarbamodithioate;gold
CID 87918592
2-[carboxymethyl-[3-(diethylcarbamothioylsulfanyl)propanoyl]amino]acetic acid
CID 166675580
(diethylcarbamothioyltrisulfanyl) N,N-diethylcarbamodithioate
CID 54321887
3-methyl-3-octyloxetane
CID 162658167
[(3aS,4R,6aS)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl N,N-diethylcarbamodithioate
CID 102398494
(4,4-dimethyl-5-oxo-1,3-oxazol-2-yl)methyl N,N-diethylcarbamodithioate
CID 20732710

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyloxetan-3-yl)ethyl N,N-diethylcarbamodithioate?
The IUPAC name of 2-(3-methyloxetan-3-yl)ethyl N,N-diethylcarbamodithioate (CID 174674399) is 2-(3-methyloxetan-3-yl)ethyl N,N-diethylcarbamodithioate.
What is the SMILES notation for 2-(3-methyloxetan-3-yl)ethyl N,N-diethylcarbamodithioate?
The canonical SMILES for 2-(3-methyloxetan-3-yl)ethyl N,N-diethylcarbamodithioate is CCN(CC)C(=S)SCCC1(C)COC1.
What is the InChIKey of 2-(3-methyloxetan-3-yl)ethyl N,N-diethylcarbamodithioate?
The InChIKey is DDCYPZBDILHLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NOS2/c1-4-12(5-2)10(14)15-7-6-11(3)8-13-9-11/h4-9H2,1-3H3.
What are the key properties of 2-(3-methyloxetan-3-yl)ethyl N,N-diethylcarbamodithioate?
2-(3-methyloxetan-3-yl)ethyl N,N-diethylcarbamodithioate has a molecular weight of 247.43 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyloxetan-3-yl)ethyl N,N-diethylcarbamodithioate is sourced from PubChem (CID 174674399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).