3-hydroxypropyl N,N-diethylcarbamodithioate

C8H17NOS2 — CID 16726125

IUPAC3-hydroxypropyl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCCCO
InChIInChI=1S/C8H17NOS2/c1-3-9(4-2)8(11)12-7-5-6-10/h10H,3-7H2,1-2H3
InChIKeyLXQGEYUTQPKDAV-UHFFFAOYSA-N
MW207.36 g/mol
LogP1.73
Rot. Bonds5

About 3-hydroxypropyl N,N-diethylcarbamodithioate

3-hydroxypropyl N,N-diethylcarbamodithioate (PubChem CID 16726125) has the molecular formula C8H17NOS2 and a molecular weight of 207.36 g/mol. Its IUPAC name is 3-hydroxypropyl N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name3-hydroxypropyl N,N-diethylcarbamodithioate
PubChem CID16726125
Molecular FormulaC8H17NOS2
Molecular Weight207.36 g/mol
Exact Mass207.08
IUPAC Name3-hydroxypropyl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCCCO
InChIInChI=1S/C8H17NOS2/c1-3-9(4-2)8(11)12-7-5-6-10/h10H,3-7H2,1-2H3
InChIKeyLXQGEYUTQPKDAV-UHFFFAOYSA-N
XLogP1.73
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.36
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-hydroxyoctyl N,N-diethylcarbamodithioate
CID 15486285
(3-hydroxy-3-methylbutyl) N,N-diethylcarbamodithioate
CID 111753425
2-(diethylcarbamothioylsulfanyl)ethanesulfonic acid
CID 3014360
2-pyrrolidin-1-ylethyl N,N-diethylcarbamodithioate
CID 174636452
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
[4-(hydroxymethyl)phenyl]methyl N,N-diethylcarbamodithioate
CID 110005187
2-(4-aminophenoxy)ethyl N,N-diethylcarbamodithioate
CID 122370634
pentyl N,N-dimethylcarbamodithioate
CID 174553292
bis(diethylcarbamothioylsulfanyl)lead
CID 16685131

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl N,N-diethylcarbamodithioate?
The IUPAC name of 3-hydroxypropyl N,N-diethylcarbamodithioate (CID 16726125) is 3-hydroxypropyl N,N-diethylcarbamodithioate.
What is the SMILES notation for 3-hydroxypropyl N,N-diethylcarbamodithioate?
The canonical SMILES for 3-hydroxypropyl N,N-diethylcarbamodithioate is CCN(CC)C(=S)SCCCO.
What is the InChIKey of 3-hydroxypropyl N,N-diethylcarbamodithioate?
The InChIKey is LXQGEYUTQPKDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NOS2/c1-3-9(4-2)8(11)12-7-5-6-10/h10H,3-7H2,1-2H3.
What are the key properties of 3-hydroxypropyl N,N-diethylcarbamodithioate?
3-hydroxypropyl N,N-diethylcarbamodithioate has a molecular weight of 207.36 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl N,N-diethylcarbamodithioate is sourced from PubChem (CID 16726125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).