methyl 4-amino-3-ethylthiane-3-carboxylate

C9H17NO2S — CID 84777535

IUPACmethyl 4-amino-3-ethylthiane-3-carboxylate
SMILESCCC1(C(=O)OC)CSCCC1N
InChIInChI=1S/C9H17NO2S/c1-3-9(8(11)12-2)6-13-5-4-7(9)10/h7H,3-6,10H2,1-2H3
InChIKeyQCKAMUJNZWLZDN-UHFFFAOYSA-N
MW203.31 g/mol
LogP1.02
Rot. Bonds2

About methyl 4-amino-3-ethylthiane-3-carboxylate

methyl 4-amino-3-ethylthiane-3-carboxylate (PubChem CID 84777535) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is methyl 4-amino-3-ethylthiane-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-3-ethylthiane-3-carboxylate
PubChem CID84777535
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Namemethyl 4-amino-3-ethylthiane-3-carboxylate
SMILESCCC1(C(=O)OC)CSCCC1N
InChIInChI=1S/C9H17NO2S/c1-3-9(8(11)12-2)6-13-5-4-7(9)10/h7H,3-6,10H2,1-2H3
InChIKeyQCKAMUJNZWLZDN-UHFFFAOYSA-N
XLogP1.02
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-ethylthiane-3-carboxylate?
The IUPAC name of methyl 4-amino-3-ethylthiane-3-carboxylate (CID 84777535) is methyl 4-amino-3-ethylthiane-3-carboxylate.
What is the SMILES notation for methyl 4-amino-3-ethylthiane-3-carboxylate?
The canonical SMILES for methyl 4-amino-3-ethylthiane-3-carboxylate is CCC1(C(=O)OC)CSCCC1N.
What is the InChIKey of methyl 4-amino-3-ethylthiane-3-carboxylate?
The InChIKey is QCKAMUJNZWLZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-3-9(8(11)12-2)6-13-5-4-7(9)10/h7H,3-6,10H2,1-2H3.
What are the key properties of methyl 4-amino-3-ethylthiane-3-carboxylate?
methyl 4-amino-3-ethylthiane-3-carboxylate has a molecular weight of 203.31 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-ethylthiane-3-carboxylate is sourced from PubChem (CID 84777535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).