O-(3-iminobutan-2-yloxymethyl) 2-methylpropanethioate

C9H17NO2S — CID 91106493

IUPACO-(3-iminobutan-2-yloxymethyl) 2-methylpropanethioate
SMILES[H]/N=C(\C)C(C)OCOC(=S)C(C)C
InChIInChI=1S/C9H17NO2S/c1-6(2)9(13)12-5-11-8(4)7(3)10/h6,8,10H,5H2,1-4H3/b10-7+
InChIKeyKATHCVIGLKJTLI-JXMROGBWSA-N
MW203.31 g/mol
LogP2.39
Rot. Bonds5

About O-(3-iminobutan-2-yloxymethyl) 2-methylpropanethioate

O-(3-iminobutan-2-yloxymethyl) 2-methylpropanethioate (PubChem CID 91106493) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is O-(3-iminobutan-2-yloxymethyl) 2-methylpropanethioate.

Molecular Properties

Compound NameO-(3-iminobutan-2-yloxymethyl) 2-methylpropanethioate
PubChem CID91106493
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC NameO-(3-iminobutan-2-yloxymethyl) 2-methylpropanethioate
SMILES[H]/N=C(\C)C(C)OCOC(=S)C(C)C
InChIInChI=1S/C9H17NO2S/c1-6(2)9(13)12-5-11-8(4)7(3)10/h6,8,10H,5H2,1-4H3/b10-7+
InChIKeyKATHCVIGLKJTLI-JXMROGBWSA-N
XLogP2.39
TPSA42.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-methylbutan-2-imine
CID 20811318
2-amino-3-iminobutanethioamide
CID 123398026
ethanimidoyl 2-methylpropanimidate
CID 153001593
4-methoxy-3-methylpentan-2-imine
CID 174533690
(E)-3-ethanimidoyl-4-methylpent-2-en-2-amine
CID 146526722
(3S)-3-methylhexan-2-imine
CID 149359557
3-ethylpentan-2-imine
CID 91583168
(3S)-4-ethyl-2-iminohexan-3-amine
CID 166901408
methoxymethyl (2S)-2-(methoxymethoxy)propanoate
CID 71444990
N-(2-methylpropanimidoyl)acetamide
CID 142079476
2-imino-1-trimethylsilylpropan-1-ol
CID 140783227
(2S)-3-imino-N-methylbutan-2-amine
CID 147887389

Frequently Asked Questions

What is the IUPAC name of O-(3-iminobutan-2-yloxymethyl) 2-methylpropanethioate?
The IUPAC name of O-(3-iminobutan-2-yloxymethyl) 2-methylpropanethioate (CID 91106493) is O-(3-iminobutan-2-yloxymethyl) 2-methylpropanethioate.
What is the SMILES notation for O-(3-iminobutan-2-yloxymethyl) 2-methylpropanethioate?
The canonical SMILES for O-(3-iminobutan-2-yloxymethyl) 2-methylpropanethioate is [H]/N=C(\C)C(C)OCOC(=S)C(C)C.
What is the InChIKey of O-(3-iminobutan-2-yloxymethyl) 2-methylpropanethioate?
The InChIKey is KATHCVIGLKJTLI-JXMROGBWSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-6(2)9(13)12-5-11-8(4)7(3)10/h6,8,10H,5H2,1-4H3/b10-7+.
What are the key properties of O-(3-iminobutan-2-yloxymethyl) 2-methylpropanethioate?
O-(3-iminobutan-2-yloxymethyl) 2-methylpropanethioate has a molecular weight of 203.31 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-(3-iminobutan-2-yloxymethyl) 2-methylpropanethioate is sourced from PubChem (CID 91106493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).