tert-butyl thiane-4-carboxylate

C10H18O2S — CID 118666343

IUPACtert-butyl thiane-4-carboxylate
SMILESCC(C)(C)OC(=O)C1CCSCC1
InChIInChI=1S/C10H18O2S/c1-10(2,3)12-9(11)8-4-6-13-7-5-8/h8H,4-7H2,1-3H3
InChIKeyZEAMCHULUIBYML-UHFFFAOYSA-N
MW202.32 g/mol
LogP2.47
Rot. Bonds1

About tert-butyl thiane-4-carboxylate

tert-butyl thiane-4-carboxylate (PubChem CID 118666343) has the molecular formula C10H18O2S and a molecular weight of 202.32 g/mol. Its IUPAC name is tert-butyl thiane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl thiane-4-carboxylate
PubChem CID118666343
Molecular FormulaC10H18O2S
Molecular Weight202.32 g/mol
Exact Mass202.10
IUPAC Nametert-butyl thiane-4-carboxylate
SMILESCC(C)(C)OC(=O)C1CCSCC1
InChIInChI=1S/C10H18O2S/c1-10(2,3)12-9(11)8-4-6-13-7-5-8/h8H,4-7H2,1-3H3
InChIKeyZEAMCHULUIBYML-UHFFFAOYSA-N
XLogP2.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
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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Related Compounds

tert-butyl cyclopropanecarboxylate
CID 157212632
tert-butyl cyclododecanecarboxylate
CID 154013086
tert-butyl 4-methylcyclohexane-1-carboxylate
CID 59152157
tert-butyl 4-methoxycyclohexane-1-carboxylate
CID 59780016
1-O-(aminomethyl) 4-O-tert-butyl cyclohexane-1,4-dicarboxylate
CID 57009798
tritert-butyl cyclohexane-1,2,4-tricarboxylate
CID 23444068
tert-butyl 4-(aminomethyl)cyclohexane-1-carboxylate
CID 23444208
tert-butyl cyclopropanecarboxylate;oxane
CID 142447731
tert-butyl 4-tert-butylsulfinylcyclohexane-1-carboxylate
CID 175169116
tert-butyl 4-cyclohexyloxycyclohexane-1-carboxylate
CID 139789040
tert-butyl 1-methylpiperidine-4-carboxylate;carbon dioxide
CID 161073705
tert-butyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutane-1-carboxylate
CID 175940322

Frequently Asked Questions

What is the IUPAC name of tert-butyl thiane-4-carboxylate?
The IUPAC name of tert-butyl thiane-4-carboxylate (CID 118666343) is tert-butyl thiane-4-carboxylate.
What is the SMILES notation for tert-butyl thiane-4-carboxylate?
The canonical SMILES for tert-butyl thiane-4-carboxylate is CC(C)(C)OC(=O)C1CCSCC1.
What is the InChIKey of tert-butyl thiane-4-carboxylate?
The InChIKey is ZEAMCHULUIBYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S/c1-10(2,3)12-9(11)8-4-6-13-7-5-8/h8H,4-7H2,1-3H3.
What are the key properties of tert-butyl thiane-4-carboxylate?
tert-butyl thiane-4-carboxylate has a molecular weight of 202.32 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl thiane-4-carboxylate is sourced from PubChem (CID 118666343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).