(3-methylsulfonylcyclopentyl) 5-propan-2-ylthiophene-2-carboxylate

C14H20O4S2 — CID 75506778

IUPAC(3-methylsulfonylcyclopentyl) 5-propan-2-ylthiophene-2-carboxylate
SMILESCC(C)c1ccc(C(=O)OC2CCC(S(C)(=O)=O)C2)s1
InChIInChI=1S/C14H20O4S2/c1-9(2)12-6-7-13(19-12)14(15)18-10-4-5-11(8-10)20(3,16)17/h6-7,9-11H,4-5,8H2,1-3H3
InChIKeyKQTSGGIZSDLHDA-UHFFFAOYSA-N
MW316.44 g/mol
LogP2.99
Rot. Bonds4

About (3-methylsulfonylcyclopentyl) 5-propan-2-ylthiophene-2-carboxylate

(3-methylsulfonylcyclopentyl) 5-propan-2-ylthiophene-2-carboxylate (PubChem CID 75506778) has the molecular formula C14H20O4S2 and a molecular weight of 316.44 g/mol. Its IUPAC name is (3-methylsulfonylcyclopentyl) 5-propan-2-ylthiophene-2-carboxylate.

Molecular Properties

Compound Name(3-methylsulfonylcyclopentyl) 5-propan-2-ylthiophene-2-carboxylate
PubChem CID75506778
Molecular FormulaC14H20O4S2
Molecular Weight316.44 g/mol
Exact Mass316.08
IUPAC Name(3-methylsulfonylcyclopentyl) 5-propan-2-ylthiophene-2-carboxylate
SMILESCC(C)c1ccc(C(=O)OC2CCC(S(C)(=O)=O)C2)s1
InChIInChI=1S/C14H20O4S2/c1-9(2)12-6-7-13(19-12)14(15)18-10-4-5-11(8-10)20(3,16)17/h6-7,9-11H,4-5,8H2,1-3H3
InChIKeyKQTSGGIZSDLHDA-UHFFFAOYSA-N
XLogP2.99
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-methylsulfonylcyclopentyl) 5-propan-2-ylthiophene-2-carboxylate?
The IUPAC name of (3-methylsulfonylcyclopentyl) 5-propan-2-ylthiophene-2-carboxylate (CID 75506778) is (3-methylsulfonylcyclopentyl) 5-propan-2-ylthiophene-2-carboxylate.
What is the SMILES notation for (3-methylsulfonylcyclopentyl) 5-propan-2-ylthiophene-2-carboxylate?
The canonical SMILES for (3-methylsulfonylcyclopentyl) 5-propan-2-ylthiophene-2-carboxylate is CC(C)c1ccc(C(=O)OC2CCC(S(C)(=O)=O)C2)s1.
What is the InChIKey of (3-methylsulfonylcyclopentyl) 5-propan-2-ylthiophene-2-carboxylate?
The InChIKey is KQTSGGIZSDLHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4S2/c1-9(2)12-6-7-13(19-12)14(15)18-10-4-5-11(8-10)20(3,16)17/h6-7,9-11H,4-5,8H2,1-3H3.
What are the key properties of (3-methylsulfonylcyclopentyl) 5-propan-2-ylthiophene-2-carboxylate?
(3-methylsulfonylcyclopentyl) 5-propan-2-ylthiophene-2-carboxylate has a molecular weight of 316.44 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylsulfonylcyclopentyl) 5-propan-2-ylthiophene-2-carboxylate is sourced from PubChem (CID 75506778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).