(sulfanyloxycarbonylamino)methyl 2,2-dimethylbutanoate

C8H15NO4S — CID 58226066

IUPAC(sulfanyloxycarbonylamino)methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCNC(=O)OS
InChIInChI=1S/C8H15NO4S/c1-4-8(2,3)6(10)12-5-9-7(11)13-14/h14H,4-5H2,1-3H3,(H,9,11)
InChIKeyBBJSRBSCLIDINN-UHFFFAOYSA-N
MW221.28 g/mol
LogP1.49
Rot. Bonds4

About (sulfanyloxycarbonylamino)methyl 2,2-dimethylbutanoate

(sulfanyloxycarbonylamino)methyl 2,2-dimethylbutanoate (PubChem CID 58226066) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is (sulfanyloxycarbonylamino)methyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(sulfanyloxycarbonylamino)methyl 2,2-dimethylbutanoate
PubChem CID58226066
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Name(sulfanyloxycarbonylamino)methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCNC(=O)OS
InChIInChI=1S/C8H15NO4S/c1-4-8(2,3)6(10)12-5-9-7(11)13-14/h14H,4-5H2,1-3H3,(H,9,11)
InChIKeyBBJSRBSCLIDINN-UHFFFAOYSA-N
XLogP1.49
TPSA64.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (sulfanyloxycarbonylamino)methyl 2,2-dimethylbutanoate?
The IUPAC name of (sulfanyloxycarbonylamino)methyl 2,2-dimethylbutanoate (CID 58226066) is (sulfanyloxycarbonylamino)methyl 2,2-dimethylbutanoate.
What is the SMILES notation for (sulfanyloxycarbonylamino)methyl 2,2-dimethylbutanoate?
The canonical SMILES for (sulfanyloxycarbonylamino)methyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCNC(=O)OS.
What is the InChIKey of (sulfanyloxycarbonylamino)methyl 2,2-dimethylbutanoate?
The InChIKey is BBJSRBSCLIDINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4S/c1-4-8(2,3)6(10)12-5-9-7(11)13-14/h14H,4-5H2,1-3H3,(H,9,11).
What are the key properties of (sulfanyloxycarbonylamino)methyl 2,2-dimethylbutanoate?
(sulfanyloxycarbonylamino)methyl 2,2-dimethylbutanoate has a molecular weight of 221.28 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (sulfanyloxycarbonylamino)methyl 2,2-dimethylbutanoate is sourced from PubChem (CID 58226066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).