methyl 4-(propan-2-ylamino)thiane-4-carboxylate

C10H19NO2S — CID 61317383

IUPACmethyl 4-(propan-2-ylamino)thiane-4-carboxylate
SMILESCOC(=O)C1(NC(C)C)CCSCC1
InChIInChI=1S/C10H19NO2S/c1-8(2)11-10(9(12)13-3)4-6-14-7-5-10/h8,11H,4-7H2,1-3H3
InChIKeyPYIOMPALLMIMII-UHFFFAOYSA-N
MW217.33 g/mol
LogP1.42
Rot. Bonds3

About methyl 4-(propan-2-ylamino)thiane-4-carboxylate

methyl 4-(propan-2-ylamino)thiane-4-carboxylate (PubChem CID 61317383) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is methyl 4-(propan-2-ylamino)thiane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-(propan-2-ylamino)thiane-4-carboxylate
PubChem CID61317383
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC Namemethyl 4-(propan-2-ylamino)thiane-4-carboxylate
SMILESCOC(=O)C1(NC(C)C)CCSCC1
InChIInChI=1S/C10H19NO2S/c1-8(2)11-10(9(12)13-3)4-6-14-7-5-10/h8,11H,4-7H2,1-3H3
InChIKeyPYIOMPALLMIMII-UHFFFAOYSA-N
XLogP1.42
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(propan-2-ylamino)thiane-4-carboxylate?
The IUPAC name of methyl 4-(propan-2-ylamino)thiane-4-carboxylate (CID 61317383) is methyl 4-(propan-2-ylamino)thiane-4-carboxylate.
What is the SMILES notation for methyl 4-(propan-2-ylamino)thiane-4-carboxylate?
The canonical SMILES for methyl 4-(propan-2-ylamino)thiane-4-carboxylate is COC(=O)C1(NC(C)C)CCSCC1.
What is the InChIKey of methyl 4-(propan-2-ylamino)thiane-4-carboxylate?
The InChIKey is PYIOMPALLMIMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S/c1-8(2)11-10(9(12)13-3)4-6-14-7-5-10/h8,11H,4-7H2,1-3H3.
What are the key properties of methyl 4-(propan-2-ylamino)thiane-4-carboxylate?
methyl 4-(propan-2-ylamino)thiane-4-carboxylate has a molecular weight of 217.33 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(propan-2-ylamino)thiane-4-carboxylate is sourced from PubChem (CID 61317383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).