ethyl(2-methylpropoxycarbonyloxy)carbamothioic S-acid

C8H15NO4S — CID 150825264

IUPACethyl(2-methylpropoxycarbonyloxy)carbamothioic S-acid
SMILESCCN(OC(=O)OCC(C)C)C(=O)S
InChIInChI=1S/C8H15NO4S/c1-4-9(7(10)14)13-8(11)12-5-6(2)3/h6H,4-5H2,1-3H3,(H,10,14)
InChIKeyKKUDQZFLFWLGJR-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.08
Rot. Bonds3

About ethyl(2-methylpropoxycarbonyloxy)carbamothioic S-acid

ethyl(2-methylpropoxycarbonyloxy)carbamothioic S-acid (PubChem CID 150825264) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is ethyl(2-methylpropoxycarbonyloxy)carbamothioic S-acid.

Molecular Properties

Compound Nameethyl(2-methylpropoxycarbonyloxy)carbamothioic S-acid
PubChem CID150825264
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Nameethyl(2-methylpropoxycarbonyloxy)carbamothioic S-acid
SMILESCCN(OC(=O)OCC(C)C)C(=O)S
InChIInChI=1S/C8H15NO4S/c1-4-9(7(10)14)13-8(11)12-5-6(2)3/h6H,4-5H2,1-3H3,(H,10,14)
InChIKeyKKUDQZFLFWLGJR-UHFFFAOYSA-N
XLogP2.08
TPSA55.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[ethyl(2-methylpropoxycarbonyl)amino] prop-2-enoate
CID 145309283
hydroxy 2-methylpropyl carbonate
CID 140981524
ethyl(methoxy)carbamothioic S-acid
CID 148919779
2-hydroxypropyl 2-methylpropyl carbonate
CID 118462000
2-methylpropyl 2-propylpentyl carbonate
CID 138486320
2-methylpropoxycarbonyl formate
CID 20708629
2-methylpropyl propan-2-yloxy carbonate
CID 150489292
[2,5-dimethyl-4-(2-methylpropoxycarbonyloxy)hexan-3-yl] 2-methylpropyl carbonate
CID 88596961
2-methylpropyl pentyl carbonate;propane
CID 159689865
2-methylpropyl 2-sulfanylpentanoate
CID 87341273
2-methylpropyl prop-2-enyl carbonate
CID 6420250
2-methylpropyl N-ethoxycarbonyliminocarbamate
CID 140646450

Frequently Asked Questions

What is the IUPAC name of ethyl(2-methylpropoxycarbonyloxy)carbamothioic S-acid?
The IUPAC name of ethyl(2-methylpropoxycarbonyloxy)carbamothioic S-acid (CID 150825264) is ethyl(2-methylpropoxycarbonyloxy)carbamothioic S-acid.
What is the SMILES notation for ethyl(2-methylpropoxycarbonyloxy)carbamothioic S-acid?
The canonical SMILES for ethyl(2-methylpropoxycarbonyloxy)carbamothioic S-acid is CCN(OC(=O)OCC(C)C)C(=O)S.
What is the InChIKey of ethyl(2-methylpropoxycarbonyloxy)carbamothioic S-acid?
The InChIKey is KKUDQZFLFWLGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4S/c1-4-9(7(10)14)13-8(11)12-5-6(2)3/h6H,4-5H2,1-3H3,(H,10,14).
What are the key properties of ethyl(2-methylpropoxycarbonyloxy)carbamothioic S-acid?
ethyl(2-methylpropoxycarbonyloxy)carbamothioic S-acid has a molecular weight of 221.28 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl(2-methylpropoxycarbonyloxy)carbamothioic S-acid is sourced from PubChem (CID 150825264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).