methyl 1-[tert-butyl(methyl)amino]sulfanylcyclopropane-1-carboxylate

C10H19NO2S — CID 170101105

IUPACmethyl 1-[tert-butyl(methyl)amino]sulfanylcyclopropane-1-carboxylate
SMILESCOC(=O)C1(SN(C)C(C)(C)C)CC1
InChIInChI=1S/C10H19NO2S/c1-9(2,3)11(4)14-10(6-7-10)8(12)13-5/h6-7H2,1-5H3
InChIKeyWOPQDUNAXADYSH-UHFFFAOYSA-N
MW217.33 g/mol
LogP2.07
Rot. Bonds3

About methyl 1-[tert-butyl(methyl)amino]sulfanylcyclopropane-1-carboxylate

methyl 1-[tert-butyl(methyl)amino]sulfanylcyclopropane-1-carboxylate (PubChem CID 170101105) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is methyl 1-[tert-butyl(methyl)amino]sulfanylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[tert-butyl(methyl)amino]sulfanylcyclopropane-1-carboxylate
PubChem CID170101105
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC Namemethyl 1-[tert-butyl(methyl)amino]sulfanylcyclopropane-1-carboxylate
SMILESCOC(=O)C1(SN(C)C(C)(C)C)CC1
InChIInChI=1S/C10H19NO2S/c1-9(2,3)11(4)14-10(6-7-10)8(12)13-5/h6-7H2,1-5H3
InChIKeyWOPQDUNAXADYSH-UHFFFAOYSA-N
XLogP2.07
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 1-[tert-butyl(methyl)sulfamoyl]cyclopropane-1-carboxylate
CID 146442042

Frequently Asked Questions

What is the IUPAC name of methyl 1-[tert-butyl(methyl)amino]sulfanylcyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[tert-butyl(methyl)amino]sulfanylcyclopropane-1-carboxylate (CID 170101105) is methyl 1-[tert-butyl(methyl)amino]sulfanylcyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[tert-butyl(methyl)amino]sulfanylcyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[tert-butyl(methyl)amino]sulfanylcyclopropane-1-carboxylate is COC(=O)C1(SN(C)C(C)(C)C)CC1.
What is the InChIKey of methyl 1-[tert-butyl(methyl)amino]sulfanylcyclopropane-1-carboxylate?
The InChIKey is WOPQDUNAXADYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S/c1-9(2,3)11(4)14-10(6-7-10)8(12)13-5/h6-7H2,1-5H3.
What are the key properties of methyl 1-[tert-butyl(methyl)amino]sulfanylcyclopropane-1-carboxylate?
methyl 1-[tert-butyl(methyl)amino]sulfanylcyclopropane-1-carboxylate has a molecular weight of 217.33 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[tert-butyl(methyl)amino]sulfanylcyclopropane-1-carboxylate is sourced from PubChem (CID 170101105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).