tert-butyl (3S,5S)-5-acetylsulfanylthiane-3-carboxylate

C12H20O3S2 — CID 139880192

IUPACtert-butyl (3S,5S)-5-acetylsulfanylthiane-3-carboxylate
SMILESCC(=O)S[C@@H]1CSC[C@H](C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H20O3S2/c1-8(13)17-10-5-9(6-16-7-10)11(14)15-12(2,3)4/h9-10H,5-7H2,1-4H3/t9-,10+/m1/s1
InChIKeyOFZONTRYFJOKJP-ZJUUUORDSA-N
MW276.42 g/mol
LogP2.73
Rot. Bonds2

About tert-butyl (3S,5S)-5-acetylsulfanylthiane-3-carboxylate

tert-butyl (3S,5S)-5-acetylsulfanylthiane-3-carboxylate (PubChem CID 139880192) has the molecular formula C12H20O3S2 and a molecular weight of 276.42 g/mol. Its IUPAC name is tert-butyl (3S,5S)-5-acetylsulfanylthiane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,5S)-5-acetylsulfanylthiane-3-carboxylate
PubChem CID139880192
Molecular FormulaC12H20O3S2
Molecular Weight276.42 g/mol
Exact Mass276.09
IUPAC Nametert-butyl (3S,5S)-5-acetylsulfanylthiane-3-carboxylate
SMILESCC(=O)S[C@@H]1CSC[C@H](C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H20O3S2/c1-8(13)17-10-5-9(6-16-7-10)11(14)15-12(2,3)4/h9-10H,5-7H2,1-4H3/t9-,10+/m1/s1
InChIKeyOFZONTRYFJOKJP-ZJUUUORDSA-N
XLogP2.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 52.73
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

5-acetylsulfanylthiane-3-carboxylic acid
CID 139880204
tert-butyl thiane-4-carboxylate
CID 118666343
tert-butyl cyclopropanecarboxylate
CID 157212632
tert-butyl 5-acetylsulfanylbicyclo[2.2.1]heptane-2-carboxylate
CID 138557166
3,5-bis[(2-methylpropan-2-yl)oxycarbonyl]cyclohexane-1-carboxylic acid
CID 23443973
tert-butyl 5-(2-hydroxyethyl)thiolane-3-carboxylate
CID 19096297
4-[(2-methylpropan-2-yl)oxycarbonyl]thiolane-3-carboxylic acid
CID 18953003
trans-(1R,2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]cyclopentane-1,2-dicarboxylic acid
CID 168800648
tritert-butyl cyclohexane-1,2,4-tricarboxylate
CID 23444068
tert-butyl cyclododecanecarboxylate
CID 154013086
tert-butyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutane-1-carboxylate
CID 175940322
tert-butyl 4-methoxycyclohexane-1-carboxylate
CID 59780016

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5S)-5-acetylsulfanylthiane-3-carboxylate?
The IUPAC name of tert-butyl (3S,5S)-5-acetylsulfanylthiane-3-carboxylate (CID 139880192) is tert-butyl (3S,5S)-5-acetylsulfanylthiane-3-carboxylate.
What is the SMILES notation for tert-butyl (3S,5S)-5-acetylsulfanylthiane-3-carboxylate?
The canonical SMILES for tert-butyl (3S,5S)-5-acetylsulfanylthiane-3-carboxylate is CC(=O)S[C@@H]1CSC[C@H](C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S,5S)-5-acetylsulfanylthiane-3-carboxylate?
The InChIKey is OFZONTRYFJOKJP-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H20O3S2/c1-8(13)17-10-5-9(6-16-7-10)11(14)15-12(2,3)4/h9-10H,5-7H2,1-4H3/t9-,10+/m1/s1.
What are the key properties of tert-butyl (3S,5S)-5-acetylsulfanylthiane-3-carboxylate?
tert-butyl (3S,5S)-5-acetylsulfanylthiane-3-carboxylate has a molecular weight of 276.42 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5S)-5-acetylsulfanylthiane-3-carboxylate is sourced from PubChem (CID 139880192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).