S-methyl N-[2-[(2-methylpropan-2-yl)oxy]ethyl]carbamothioate

C8H17NO2S — CID 139518855

IUPACS-methyl N-[2-[(2-methylpropan-2-yl)oxy]ethyl]carbamothioate
SMILESCSC(=O)NCCOC(C)(C)C
InChIInChI=1S/C8H17NO2S/c1-8(2,3)11-6-5-9-7(10)12-4/h5-6H2,1-4H3,(H,9,10)
InChIKeyOKSWVTAWGNJXCG-UHFFFAOYSA-N
MW191.30 g/mol
LogP1.87
Rot. Bonds3

About S-methyl N-[2-[(2-methylpropan-2-yl)oxy]ethyl]carbamothioate

S-methyl N-[2-[(2-methylpropan-2-yl)oxy]ethyl]carbamothioate (PubChem CID 139518855) has the molecular formula C8H17NO2S and a molecular weight of 191.30 g/mol. Its IUPAC name is S-methyl N-[2-[(2-methylpropan-2-yl)oxy]ethyl]carbamothioate.

Molecular Properties

Compound NameS-methyl N-[2-[(2-methylpropan-2-yl)oxy]ethyl]carbamothioate
PubChem CID139518855
Molecular FormulaC8H17NO2S
Molecular Weight191.30 g/mol
Exact Mass191.10
IUPAC NameS-methyl N-[2-[(2-methylpropan-2-yl)oxy]ethyl]carbamothioate
SMILESCSC(=O)NCCOC(C)(C)C
InChIInChI=1S/C8H17NO2S/c1-8(2,3)11-6-5-9-7(10)12-4/h5-6H2,1-4H3,(H,9,10)
InChIKeyOKSWVTAWGNJXCG-UHFFFAOYSA-N
XLogP1.87
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(2-methylpropan-2-yl)oxy]ethyl]acetamide
CID 54494115
methyl N-[2-[(2-methylpropan-2-yl)oxy]ethyl]carbamodithioate
CID 54386052
2-(methylsulfanylcarbonylamino)ethyl acetate
CID 123611249
2-[(2-methylpropan-2-yl)oxy]-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]acetamide
CID 134170006
3,3-dimethyl-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]butanamide
CID 155613017
S-methyl N-[2-(2-aminoethoxy)ethyl]carbamothioate
CID 139475977
(2S)-4-methyl-2-(methylamino)-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]pentanamide
CID 146517704
N-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethylamino]acetamide
CID 112588757
2-[2-[(2-methylpropan-2-yl)oxy]ethylcarbamoylamino]pentanoic acid
CID 112588497
tert-butyl N-[2-(2-methylbutan-2-yloxy)ethyl]carbamate
CID 130655244
2-[(2-methylpropan-2-yl)oxy]ethylhydrazine
CID 86615301
(2E,4Z)-2-ethenyl-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]hexa-2,4-dienamide
CID 178161878

Frequently Asked Questions

What is the IUPAC name of S-methyl N-[2-[(2-methylpropan-2-yl)oxy]ethyl]carbamothioate?
The IUPAC name of S-methyl N-[2-[(2-methylpropan-2-yl)oxy]ethyl]carbamothioate (CID 139518855) is S-methyl N-[2-[(2-methylpropan-2-yl)oxy]ethyl]carbamothioate.
What is the SMILES notation for S-methyl N-[2-[(2-methylpropan-2-yl)oxy]ethyl]carbamothioate?
The canonical SMILES for S-methyl N-[2-[(2-methylpropan-2-yl)oxy]ethyl]carbamothioate is CSC(=O)NCCOC(C)(C)C.
What is the InChIKey of S-methyl N-[2-[(2-methylpropan-2-yl)oxy]ethyl]carbamothioate?
The InChIKey is OKSWVTAWGNJXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2S/c1-8(2,3)11-6-5-9-7(10)12-4/h5-6H2,1-4H3,(H,9,10).
What are the key properties of S-methyl N-[2-[(2-methylpropan-2-yl)oxy]ethyl]carbamothioate?
S-methyl N-[2-[(2-methylpropan-2-yl)oxy]ethyl]carbamothioate has a molecular weight of 191.30 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl N-[2-[(2-methylpropan-2-yl)oxy]ethyl]carbamothioate is sourced from PubChem (CID 139518855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).