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

C10H18O2S — CID 80709746

IUPACpropan-2-yl 2-(thian-4-yl)acetate
SMILESCC(C)OC(=O)CC1CCSCC1
InChIInChI=1S/C10H18O2S/c1-8(2)12-10(11)7-9-3-5-13-6-4-9/h8-9H,3-7H2,1-2H3
InChIKeyZADXYKKJJFNTIU-UHFFFAOYSA-N
MW202.32 g/mol
LogP2.47
Rot. Bonds3

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

propan-2-yl 2-(thian-4-yl)acetate (PubChem CID 80709746) has the molecular formula C10H18O2S and a molecular weight of 202.32 g/mol. Its IUPAC name is propan-2-yl 2-(thian-4-yl)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(thian-4-yl)acetate
PubChem CID80709746
Molecular FormulaC10H18O2S
Molecular Weight202.32 g/mol
Exact Mass202.10
IUPAC Namepropan-2-yl 2-(thian-4-yl)acetate
SMILESCC(C)OC(=O)CC1CCSCC1
InChIInChI=1S/C10H18O2S/c1-8(2)12-10(11)7-9-3-5-13-6-4-9/h8-9H,3-7H2,1-2H3
InChIKeyZADXYKKJJFNTIU-UHFFFAOYSA-N
XLogP2.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(thian-4-yl)acetate?
The IUPAC name of propan-2-yl 2-(thian-4-yl)acetate (CID 80709746) is propan-2-yl 2-(thian-4-yl)acetate.
What is the SMILES notation for propan-2-yl 2-(thian-4-yl)acetate?
The canonical SMILES for propan-2-yl 2-(thian-4-yl)acetate is CC(C)OC(=O)CC1CCSCC1.
What is the InChIKey of propan-2-yl 2-(thian-4-yl)acetate?
The InChIKey is ZADXYKKJJFNTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S/c1-8(2)12-10(11)7-9-3-5-13-6-4-9/h8-9H,3-7H2,1-2H3.
What are the key properties of propan-2-yl 2-(thian-4-yl)acetate?
propan-2-yl 2-(thian-4-yl)acetate has a molecular weight of 202.32 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(thian-4-yl)acetate is sourced from PubChem (CID 80709746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).