methyl 2-tert-butylsulfanyl-2-methylpropanoate

C9H18O2S — CID 116853921

IUPACmethyl 2-tert-butylsulfanyl-2-methylpropanoate
SMILESCOC(=O)C(C)(C)SC(C)(C)C
InChIInChI=1S/C9H18O2S/c1-8(2,3)12-9(4,5)7(10)11-6/h1-6H3
InChIKeyGXFJWOGLVWXZKH-UHFFFAOYSA-N
MW190.31 g/mol
LogP2.47
Rot. Bonds2

About methyl 2-tert-butylsulfanyl-2-methylpropanoate

methyl 2-tert-butylsulfanyl-2-methylpropanoate (PubChem CID 116853921) has the molecular formula C9H18O2S and a molecular weight of 190.31 g/mol. Its IUPAC name is methyl 2-tert-butylsulfanyl-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-tert-butylsulfanyl-2-methylpropanoate
PubChem CID116853921
Molecular FormulaC9H18O2S
Molecular Weight190.31 g/mol
Exact Mass190.10
IUPAC Namemethyl 2-tert-butylsulfanyl-2-methylpropanoate
SMILESCOC(=O)C(C)(C)SC(C)(C)C
InChIInChI=1S/C9H18O2S/c1-8(2,3)12-9(4,5)7(10)11-6/h1-6H3
InChIKeyGXFJWOGLVWXZKH-UHFFFAOYSA-N
XLogP2.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

dimethyl 2-(disulfanyl)-2-methylpropanedioate
CID 21141917
dimethyl 2,3-dimethoxy-2,3-dimethylbutanedioate
CID 151999350
dimethyl 2-iodo-2-methylpropanedioate
CID 23080719
methyl 2-tert-butyl-2,3,3-trimethylbutanoate
CID 12696477
methyl 2,2-diaminopropanoate;dihydrochloride
CID 142678303
methyl 2-methyl-2-(sulfanylamino)propanoate
CID 59695497
3-O-(3-methoxy-2,2-dimethyl-3-oxopropanoyl) 1-O-methyl 2,2-dimethylpropanedioate
CID 139054712
methyl 2-methyl-2-((111C)methylamino)propanoate
CID 10534687
methyl 2-isocyanato-2-methylpropanoate
CID 2769374
methyl 2-bromo-2-chloropropanoate
CID 11052670
3-methoxy-2,2-dimethyl-3-oxopropanoic acid;hydrochloride
CID 88675587
methyl (2R)-2-amino-2-bromopropanoate
CID 87903437

Frequently Asked Questions

What is the IUPAC name of methyl 2-tert-butylsulfanyl-2-methylpropanoate?
The IUPAC name of methyl 2-tert-butylsulfanyl-2-methylpropanoate (CID 116853921) is methyl 2-tert-butylsulfanyl-2-methylpropanoate.
What is the SMILES notation for methyl 2-tert-butylsulfanyl-2-methylpropanoate?
The canonical SMILES for methyl 2-tert-butylsulfanyl-2-methylpropanoate is COC(=O)C(C)(C)SC(C)(C)C.
What is the InChIKey of methyl 2-tert-butylsulfanyl-2-methylpropanoate?
The InChIKey is GXFJWOGLVWXZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2S/c1-8(2,3)12-9(4,5)7(10)11-6/h1-6H3.
What are the key properties of methyl 2-tert-butylsulfanyl-2-methylpropanoate?
methyl 2-tert-butylsulfanyl-2-methylpropanoate has a molecular weight of 190.31 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-tert-butylsulfanyl-2-methylpropanoate is sourced from PubChem (CID 116853921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).