(3-hydroxy-3-methylbutyl) N,N-diethylcarbamodithioate

C10H21NOS2 — CID 111753425

IUPAC(3-hydroxy-3-methylbutyl) N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCCC(C)(C)O
InChIInChI=1S/C10H21NOS2/c1-5-11(6-2)9(13)14-8-7-10(3,4)12/h12H,5-8H2,1-4H3
InChIKeyJZEJOIDJRNWKGB-UHFFFAOYSA-N
MW235.42 g/mol
LogP2.51
Rot. Bonds5

About (3-hydroxy-3-methylbutyl) N,N-diethylcarbamodithioate

(3-hydroxy-3-methylbutyl) N,N-diethylcarbamodithioate (PubChem CID 111753425) has the molecular formula C10H21NOS2 and a molecular weight of 235.42 g/mol. Its IUPAC name is (3-hydroxy-3-methylbutyl) N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name(3-hydroxy-3-methylbutyl) N,N-diethylcarbamodithioate
PubChem CID111753425
Molecular FormulaC10H21NOS2
Molecular Weight235.42 g/mol
Exact Mass235.11
IUPAC Name(3-hydroxy-3-methylbutyl) N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCCC(C)(C)O
InChIInChI=1S/C10H21NOS2/c1-5-11(6-2)9(13)14-8-7-10(3,4)12/h12H,5-8H2,1-4H3
InChIKeyJZEJOIDJRNWKGB-UHFFFAOYSA-N
XLogP2.51
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.42
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxypropyl N,N-diethylcarbamodithioate
CID 16726125
2-(diethylcarbamothioylsulfanyl)ethyl 2,2-dimethylbutanoate
CID 118000269
8-hydroxyoctyl N,N-diethylcarbamodithioate
CID 15486285
2-(diethylcarbamothioylsulfanyl)ethanesulfonic acid
CID 3014360
2-pyrrolidin-1-ylethyl N,N-diethylcarbamodithioate
CID 174636452
2-(4-aminophenoxy)ethyl N,N-diethylcarbamodithioate
CID 122370634
diethylcarbamothioylsulfanyl N,N-diethylcarbamodithioate;gold
CID 87918592
2-[carboxymethyl-[3-(diethylcarbamothioylsulfanyl)propanoyl]amino]acetic acid
CID 166675580
2-(3-methyloxetan-3-yl)ethyl N,N-diethylcarbamodithioate
CID 174674399
(diethylcarbamothioyltrisulfanyl) N,N-diethylcarbamodithioate
CID 54321887
[tert-butyl(dimethyl)silyl] N,N-diethylcarbamodithioate
CID 91733838
4-hydroxysulfanyl-2-methylbutan-2-ol
CID 174298053

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-3-methylbutyl) N,N-diethylcarbamodithioate?
The IUPAC name of (3-hydroxy-3-methylbutyl) N,N-diethylcarbamodithioate (CID 111753425) is (3-hydroxy-3-methylbutyl) N,N-diethylcarbamodithioate.
What is the SMILES notation for (3-hydroxy-3-methylbutyl) N,N-diethylcarbamodithioate?
The canonical SMILES for (3-hydroxy-3-methylbutyl) N,N-diethylcarbamodithioate is CCN(CC)C(=S)SCCC(C)(C)O.
What is the InChIKey of (3-hydroxy-3-methylbutyl) N,N-diethylcarbamodithioate?
The InChIKey is JZEJOIDJRNWKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NOS2/c1-5-11(6-2)9(13)14-8-7-10(3,4)12/h12H,5-8H2,1-4H3.
What are the key properties of (3-hydroxy-3-methylbutyl) N,N-diethylcarbamodithioate?
(3-hydroxy-3-methylbutyl) N,N-diethylcarbamodithioate has a molecular weight of 235.42 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-3-methylbutyl) N,N-diethylcarbamodithioate is sourced from PubChem (CID 111753425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).