propan-2-yl 5-acetylsulfanylthiane-3-carboxylate

C11H18O3S2 — CID 139880211

IUPACpropan-2-yl 5-acetylsulfanylthiane-3-carboxylate
SMILESCC(=O)SC1CSCC(C(=O)OC(C)C)C1
InChIInChI=1S/C11H18O3S2/c1-7(2)14-11(13)9-4-10(6-15-5-9)16-8(3)12/h7,9-10H,4-6H2,1-3H3
InChIKeyBCIOBODMNULISE-UHFFFAOYSA-N
MW262.40 g/mol
LogP2.34
Rot. Bonds3

About propan-2-yl 5-acetylsulfanylthiane-3-carboxylate

propan-2-yl 5-acetylsulfanylthiane-3-carboxylate (PubChem CID 139880211) has the molecular formula C11H18O3S2 and a molecular weight of 262.40 g/mol. Its IUPAC name is propan-2-yl 5-acetylsulfanylthiane-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-acetylsulfanylthiane-3-carboxylate
PubChem CID139880211
Molecular FormulaC11H18O3S2
Molecular Weight262.40 g/mol
Exact Mass262.07
IUPAC Namepropan-2-yl 5-acetylsulfanylthiane-3-carboxylate
SMILESCC(=O)SC1CSCC(C(=O)OC(C)C)C1
InChIInChI=1S/C11H18O3S2/c1-7(2)14-11(13)9-4-10(6-15-5-9)16-8(3)12/h7,9-10H,4-6H2,1-3H3
InChIKeyBCIOBODMNULISE-UHFFFAOYSA-N
XLogP2.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
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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Related Compounds

Propan-2-yl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate
CID 87339701
2-Methylpropyl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate
CID 87339712
Butyl 2-(4-fluorobutylsulfanyl)-4-methylpentanoate
CID 87340007
Ethyl 2-(5-fluoropentylsulfanyl)-4-methylpentanoate
CID 87340060
Propan-2-yl 2-(3,3-difluoropropylsulfanyl)-4-methylpentanoate
CID 87340145
Propan-2-yl 2-(6-fluorohexylsulfanyl)-4-methylpentanoate
CID 87340418
Propyl 2-(3-fluoropropylsulfanyl)-4-methylpentanoate
CID 87340606
Propan-2-yl 2-(3-fluoropropylsulfanyl)-4-methylpentanoate
CID 87340662
Propan-2-yl 4-methyl-2-(4,4,4-trifluorobutylsulfanyl)pentanoate
CID 87340787
Ethyl 2-(3-fluoropropylsulfanyl)-4-methylpentanoate
CID 87340848
Propan-2-yl 2-(5-fluorohexylsulfanyl)-4-methylpentanoate
CID 87340904
Ethyl 2-(4-fluoropentylsulfanyl)-4-methylpentanoate
CID 87340966

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-acetylsulfanylthiane-3-carboxylate?
The IUPAC name of propan-2-yl 5-acetylsulfanylthiane-3-carboxylate (CID 139880211) is propan-2-yl 5-acetylsulfanylthiane-3-carboxylate.
What is the SMILES notation for propan-2-yl 5-acetylsulfanylthiane-3-carboxylate?
The canonical SMILES for propan-2-yl 5-acetylsulfanylthiane-3-carboxylate is CC(=O)SC1CSCC(C(=O)OC(C)C)C1.
What is the InChIKey of propan-2-yl 5-acetylsulfanylthiane-3-carboxylate?
The InChIKey is BCIOBODMNULISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3S2/c1-7(2)14-11(13)9-4-10(6-15-5-9)16-8(3)12/h7,9-10H,4-6H2,1-3H3.
What are the key properties of propan-2-yl 5-acetylsulfanylthiane-3-carboxylate?
propan-2-yl 5-acetylsulfanylthiane-3-carboxylate has a molecular weight of 262.40 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-acetylsulfanylthiane-3-carboxylate is sourced from PubChem (CID 139880211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).