tert-butyl 1-acetylsulfanylcyclohexane-1-carboxylate

C13H22O3S — CID 142508529

IUPACtert-butyl 1-acetylsulfanylcyclohexane-1-carboxylate
SMILESCC(=O)SC1(C(=O)OC(C)(C)C)CCCCC1
InChIInChI=1S/C13H22O3S/c1-10(14)17-13(8-6-5-7-9-13)11(15)16-12(2,3)4/h5-9H2,1-4H3
InChIKeyTZZWCMKCXOBXGF-UHFFFAOYSA-N
MW258.38 g/mol
LogP3.31
Rot. Bonds2

About tert-butyl 1-acetylsulfanylcyclohexane-1-carboxylate

tert-butyl 1-acetylsulfanylcyclohexane-1-carboxylate (PubChem CID 142508529) has the molecular formula C13H22O3S and a molecular weight of 258.38 g/mol. Its IUPAC name is tert-butyl 1-acetylsulfanylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-acetylsulfanylcyclohexane-1-carboxylate
PubChem CID142508529
Molecular FormulaC13H22O3S
Molecular Weight258.38 g/mol
Exact Mass258.13
IUPAC Nametert-butyl 1-acetylsulfanylcyclohexane-1-carboxylate
SMILESCC(=O)SC1(C(=O)OC(C)(C)C)CCCCC1
InChIInChI=1S/C13H22O3S/c1-10(14)17-13(8-6-5-7-9-13)11(15)16-12(2,3)4/h5-9H2,1-4H3
InChIKeyTZZWCMKCXOBXGF-UHFFFAOYSA-N
XLogP3.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.38
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 2-methyl-2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxoheptan-2-yl]sulfanylheptanoate
CID 20558314
Tert-butyl 4-acetylsulfanylcyclohexane-1-carboxylate
CID 137394205
Ethyl 4-acetylsulfanylcyclohexane-1-carboxylate
CID 137394313
Ethyl 1-acetylsulfanylcyclohexane-1-carboxylate
CID 141688096
Tert-butyl 7-acetylsulfanylheptanoate
CID 163269986
Ethyl 3-acetylsulfanylcyclohexane-1-carboxylate
CID 170639500
Tert-butyl 4-tert-butylsulfinylcyclohexane-1-carboxylate
CID 175169116
1-Tert-butylsulfanylcyclohexane-1-carboxylic acid
CID 61343296
10-Methyl-1-oxa-9-thiaspiro[4.5]decan-2-one
CID 103439871
Tert-butyl 2-(4-methylsulfanylcyclohexyl)acetate
CID 157115292
Tert-butyl 2-(4-acetylsulfanylcyclohexyl)acetate
CID 157115293
Methyl 1-(tert-butylsulfanyl)cyclohexane-1-carboxylate
CID 165354505

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-acetylsulfanylcyclohexane-1-carboxylate?
The IUPAC name of tert-butyl 1-acetylsulfanylcyclohexane-1-carboxylate (CID 142508529) is tert-butyl 1-acetylsulfanylcyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl 1-acetylsulfanylcyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl 1-acetylsulfanylcyclohexane-1-carboxylate is CC(=O)SC1(C(=O)OC(C)(C)C)CCCCC1.
What is the InChIKey of tert-butyl 1-acetylsulfanylcyclohexane-1-carboxylate?
The InChIKey is TZZWCMKCXOBXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3S/c1-10(14)17-13(8-6-5-7-9-13)11(15)16-12(2,3)4/h5-9H2,1-4H3.
What are the key properties of tert-butyl 1-acetylsulfanylcyclohexane-1-carboxylate?
tert-butyl 1-acetylsulfanylcyclohexane-1-carboxylate has a molecular weight of 258.38 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-acetylsulfanylcyclohexane-1-carboxylate is sourced from PubChem (CID 142508529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).