ethyl 3-(diethylamino)-2,2-dimethylpropanedithioate

C11H23NS2 — CID 13082850

IUPACethyl 3-(diethylamino)-2,2-dimethylpropanedithioate
SMILESCCSC(=S)C(C)(C)CN(CC)CC
InChIInChI=1S/C11H23NS2/c1-6-12(7-2)9-11(4,5)10(13)14-8-3/h6-9H2,1-5H3
InChIKeyBCSUFISIMYWMAR-UHFFFAOYSA-N
MW233.45 g/mol
LogP3.43
Rot. Bonds6

About ethyl 3-(diethylamino)-2,2-dimethylpropanedithioate

ethyl 3-(diethylamino)-2,2-dimethylpropanedithioate (PubChem CID 13082850) has the molecular formula C11H23NS2 and a molecular weight of 233.45 g/mol. Its IUPAC name is ethyl 3-(diethylamino)-2,2-dimethylpropanedithioate.

Molecular Properties

Compound Nameethyl 3-(diethylamino)-2,2-dimethylpropanedithioate
PubChem CID13082850
Molecular FormulaC11H23NS2
Molecular Weight233.45 g/mol
Exact Mass233.13
IUPAC Nameethyl 3-(diethylamino)-2,2-dimethylpropanedithioate
SMILESCCSC(=S)C(C)(C)CN(CC)CC
InChIInChI=1S/C11H23NS2/c1-6-12(7-2)9-11(4,5)10(13)14-8-3/h6-9H2,1-5H3
InChIKeyBCSUFISIMYWMAR-UHFFFAOYSA-N
XLogP3.43
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.45
LogP ≤ 53.43
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

Isobutyl 2-diethylaminoethyl sulfide
CID 58756929
Butyl 2-diethylaminoethyl sulfide
CID 85979176
Propyl dipropyldithiocarbamate
CID 519629
3-ethylsulfanyl-N,N-bis(3-ethylsulfanylpropyl)propan-1-amine
CID 373738
3-methylsulfanyl-N,N-bis(3-methylsulfanylpropyl)propan-1-amine
CID 373739
Butylthioethyl diethyldithiocarbamate
CID 12260285
S-Butyl-N,N-dipropyldithiocarbamate
CID 524152
Dimethyl-[3-(propylthio)propyl]amine
CID 546906
4-(2,2-Dimethylpropyl)-1-methylidene-1,4-thiazinane
CID 20612390
2,2-dimethyl-N,N-bis(3-methylsulfanylpropyl)propan-1-amine
CID 21060251
2-(2,2-dimethylpropylsulfanyl)-N,N-diethylethanamine
CID 21060470
2-(2,2-dimethylpropylsulfanyl)-N,N-dimethylethanamine
CID 21060472

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(diethylamino)-2,2-dimethylpropanedithioate?
The IUPAC name of ethyl 3-(diethylamino)-2,2-dimethylpropanedithioate (CID 13082850) is ethyl 3-(diethylamino)-2,2-dimethylpropanedithioate.
What is the SMILES notation for ethyl 3-(diethylamino)-2,2-dimethylpropanedithioate?
The canonical SMILES for ethyl 3-(diethylamino)-2,2-dimethylpropanedithioate is CCSC(=S)C(C)(C)CN(CC)CC.
What is the InChIKey of ethyl 3-(diethylamino)-2,2-dimethylpropanedithioate?
The InChIKey is BCSUFISIMYWMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NS2/c1-6-12(7-2)9-11(4,5)10(13)14-8-3/h6-9H2,1-5H3.
What are the key properties of ethyl 3-(diethylamino)-2,2-dimethylpropanedithioate?
ethyl 3-(diethylamino)-2,2-dimethylpropanedithioate has a molecular weight of 233.45 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(diethylamino)-2,2-dimethylpropanedithioate is sourced from PubChem (CID 13082850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).