tert-butyl N-(2-hydroxyethyl)-N-methylcarbamodithioate

C8H17NOS2 — CID 59525159

IUPACtert-butyl N-(2-hydroxyethyl)-N-methylcarbamodithioate
SMILESCN(CCO)C(=S)SC(C)(C)C
InChIInChI=1S/C8H17NOS2/c1-8(2,3)12-7(11)9(4)5-6-10/h10H,5-6H2,1-4H3
InChIKeyALVHBIQTTRJQKX-UHFFFAOYSA-N
MW207.36 g/mol
LogP1.73
Rot. Bonds2

About tert-butyl N-(2-hydroxyethyl)-N-methylcarbamodithioate

tert-butyl N-(2-hydroxyethyl)-N-methylcarbamodithioate (PubChem CID 59525159) has the molecular formula C8H17NOS2 and a molecular weight of 207.36 g/mol. Its IUPAC name is tert-butyl N-(2-hydroxyethyl)-N-methylcarbamodithioate.

Molecular Properties

Compound Nametert-butyl N-(2-hydroxyethyl)-N-methylcarbamodithioate
PubChem CID59525159
Molecular FormulaC8H17NOS2
Molecular Weight207.36 g/mol
Exact Mass207.08
IUPAC Nametert-butyl N-(2-hydroxyethyl)-N-methylcarbamodithioate
SMILESCN(CCO)C(=S)SC(C)(C)C
InChIInChI=1S/C8H17NOS2/c1-8(2,3)12-7(11)9(4)5-6-10/h10H,5-6H2,1-4H3
InChIKeyALVHBIQTTRJQKX-UHFFFAOYSA-N
XLogP1.73
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-carbamothioyl-N-(2-hydroxyethyl)-N,2-dimethylbutanamide
CID 114291986
N-(2-hydroxyethyl)-N,2,2-trimethylpropanimidamide
CID 161343913
3-tert-butyl-1-(2-hydroxyethyl)-1-methylurea
CID 60960998
tert-butyl ethanedithioate
CID 160870150
tert-butyl N-methylcarbamodithioate
CID 11744961
[4-[[tert-butyl(2-hydroxyethyl)carbamothioyl]sulfanylmethyl]phenyl]methyl N-tert-butyl-N-(2-hydroxyethyl)carbamodithioate
CID 19909997
N-(2-hydroxyethyl)-N,3,4,4-tetramethylpentanamide
CID 63834183
potassium tert-butylsulfanylmethanedithioic acid
CID 54601072
S-tert-butyl N,N-dimethylcarbamothioate
CID 71443254
copper;bis(2-(dimethylamino)ethanol)
CID 58904293
CID 161066727
CID 161066727
ethane;2-[2-hydroxyethyl(methyl)amino]ethanol
CID 169191994

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-hydroxyethyl)-N-methylcarbamodithioate?
The IUPAC name of tert-butyl N-(2-hydroxyethyl)-N-methylcarbamodithioate (CID 59525159) is tert-butyl N-(2-hydroxyethyl)-N-methylcarbamodithioate.
What is the SMILES notation for tert-butyl N-(2-hydroxyethyl)-N-methylcarbamodithioate?
The canonical SMILES for tert-butyl N-(2-hydroxyethyl)-N-methylcarbamodithioate is CN(CCO)C(=S)SC(C)(C)C.
What is the InChIKey of tert-butyl N-(2-hydroxyethyl)-N-methylcarbamodithioate?
The InChIKey is ALVHBIQTTRJQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NOS2/c1-8(2,3)12-7(11)9(4)5-6-10/h10H,5-6H2,1-4H3.
What are the key properties of tert-butyl N-(2-hydroxyethyl)-N-methylcarbamodithioate?
tert-butyl N-(2-hydroxyethyl)-N-methylcarbamodithioate has a molecular weight of 207.36 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-hydroxyethyl)-N-methylcarbamodithioate is sourced from PubChem (CID 59525159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).