propan-2-yl 5-(acetylsulfanylmethyl)thiolane-3-carboxylate

C11H18O3S2 — CID 19096304

IUPACpropan-2-yl 5-(acetylsulfanylmethyl)thiolane-3-carboxylate
SMILESCC(=O)SCC1CC(C(=O)OC(C)C)CS1
InChIInChI=1S/C11H18O3S2/c1-7(2)14-11(13)9-4-10(16-5-9)6-15-8(3)12/h7,9-10H,4-6H2,1-3H3
InChIKeyFBPXMVHMYPIXRN-UHFFFAOYSA-N
MW262.40 g/mol
LogP2.34
Rot. Bonds4

About propan-2-yl 5-(acetylsulfanylmethyl)thiolane-3-carboxylate

propan-2-yl 5-(acetylsulfanylmethyl)thiolane-3-carboxylate (PubChem CID 19096304) has the molecular formula C11H18O3S2 and a molecular weight of 262.40 g/mol. Its IUPAC name is propan-2-yl 5-(acetylsulfanylmethyl)thiolane-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-(acetylsulfanylmethyl)thiolane-3-carboxylate
PubChem CID19096304
Molecular FormulaC11H18O3S2
Molecular Weight262.40 g/mol
Exact Mass262.07
IUPAC Namepropan-2-yl 5-(acetylsulfanylmethyl)thiolane-3-carboxylate
SMILESCC(=O)SCC1CC(C(=O)OC(C)C)CS1
InChIInChI=1S/C11H18O3S2/c1-7(2)14-11(13)9-4-10(16-5-9)6-15-8(3)12/h7,9-10H,4-6H2,1-3H3
InChIKeyFBPXMVHMYPIXRN-UHFFFAOYSA-N
XLogP2.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-(acetylsulfanylmethyl)thiolane-3-carboxylate?
The IUPAC name of propan-2-yl 5-(acetylsulfanylmethyl)thiolane-3-carboxylate (CID 19096304) is propan-2-yl 5-(acetylsulfanylmethyl)thiolane-3-carboxylate.
What is the SMILES notation for propan-2-yl 5-(acetylsulfanylmethyl)thiolane-3-carboxylate?
The canonical SMILES for propan-2-yl 5-(acetylsulfanylmethyl)thiolane-3-carboxylate is CC(=O)SCC1CC(C(=O)OC(C)C)CS1.
What is the InChIKey of propan-2-yl 5-(acetylsulfanylmethyl)thiolane-3-carboxylate?
The InChIKey is FBPXMVHMYPIXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3S2/c1-7(2)14-11(13)9-4-10(16-5-9)6-15-8(3)12/h7,9-10H,4-6H2,1-3H3.
What are the key properties of propan-2-yl 5-(acetylsulfanylmethyl)thiolane-3-carboxylate?
propan-2-yl 5-(acetylsulfanylmethyl)thiolane-3-carboxylate has a molecular weight of 262.40 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-(acetylsulfanylmethyl)thiolane-3-carboxylate is sourced from PubChem (CID 19096304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).