propan-2-yl 2-(thian-4-ylamino)acetate

C10H19NO2S — CID 115627172

IUPACpropan-2-yl 2-(thian-4-ylamino)acetate
SMILESCC(C)OC(=O)CNC1CCSCC1
InChIInChI=1S/C10H19NO2S/c1-8(2)13-10(12)7-11-9-3-5-14-6-4-9/h8-9,11H,3-7H2,1-2H3
InChIKeyPNMHNYPTVAXRMC-UHFFFAOYSA-N
MW217.33 g/mol
LogP1.42
Rot. Bonds4

About propan-2-yl 2-(thian-4-ylamino)acetate

propan-2-yl 2-(thian-4-ylamino)acetate (PubChem CID 115627172) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is propan-2-yl 2-(thian-4-ylamino)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(thian-4-ylamino)acetate
PubChem CID115627172
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC Namepropan-2-yl 2-(thian-4-ylamino)acetate
SMILESCC(C)OC(=O)CNC1CCSCC1
InChIInChI=1S/C10H19NO2S/c1-8(2)13-10(12)7-11-9-3-5-14-6-4-9/h8-9,11H,3-7H2,1-2H3
InChIKeyPNMHNYPTVAXRMC-UHFFFAOYSA-N
XLogP1.42
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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 propan-2-yl 2-(thian-4-ylamino)acetate?
The IUPAC name of propan-2-yl 2-(thian-4-ylamino)acetate (CID 115627172) is propan-2-yl 2-(thian-4-ylamino)acetate.
What is the SMILES notation for propan-2-yl 2-(thian-4-ylamino)acetate?
The canonical SMILES for propan-2-yl 2-(thian-4-ylamino)acetate is CC(C)OC(=O)CNC1CCSCC1.
What is the InChIKey of propan-2-yl 2-(thian-4-ylamino)acetate?
The InChIKey is PNMHNYPTVAXRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2S/c1-8(2)13-10(12)7-11-9-3-5-14-6-4-9/h8-9,11H,3-7H2,1-2H3.
What are the key properties of propan-2-yl 2-(thian-4-ylamino)acetate?
propan-2-yl 2-(thian-4-ylamino)acetate has a molecular weight of 217.33 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(thian-4-ylamino)acetate is sourced from PubChem (CID 115627172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).