1-(tert-butylsulfanylmethyl)cyclopropane-1-carboxylic acid

C9H16O2S — CID 84770865

IUPAC1-(tert-butylsulfanylmethyl)cyclopropane-1-carboxylic acid
SMILESCC(C)(C)SCC1(C(=O)O)CC1
InChIInChI=1S/C9H16O2S/c1-8(2,3)12-6-9(4-5-9)7(10)11/h4-6H2,1-3H3,(H,10,11)
InChIKeyHVTUTLCPCJPILP-UHFFFAOYSA-N
MW188.29 g/mol
LogP2.38
Rot. Bonds3

About 1-(tert-butylsulfanylmethyl)cyclopropane-1-carboxylic acid

1-(tert-butylsulfanylmethyl)cyclopropane-1-carboxylic acid (PubChem CID 84770865) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is 1-(tert-butylsulfanylmethyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(tert-butylsulfanylmethyl)cyclopropane-1-carboxylic acid
PubChem CID84770865
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Name1-(tert-butylsulfanylmethyl)cyclopropane-1-carboxylic acid
SMILESCC(C)(C)SCC1(C(=O)O)CC1
InChIInChI=1S/C9H16O2S/c1-8(2,3)12-6-9(4-5-9)7(10)11/h4-6H2,1-3H3,(H,10,11)
InChIKeyHVTUTLCPCJPILP-UHFFFAOYSA-N
XLogP2.38
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(tert-butylsulfanylmethyl)-1,3-dihydroindene-2-carboxylic acid
CID 15814378
1-(acetylsulfanylmethyl)cyclopropane-1-carboxylic acid
CID 131227829
1-(methylsulfanylmethyl)cyclopropane-1-carboxylic acid;1-[1-(methylsulfanylmethyl)cyclopropyl]ethanone
CID 157066504
1-tert-butyl-4-(fluoromethyl)piperidine-4-carboxylic acid
CID 115030206
1-(2-hydroxy-2-phenylpropyl)cyclopropane-1-carboxylic acid
CID 79426271
3,3-difluoro-1-(2-hydroxy-2-methylpropyl)cyclopentane-1-carboxylic acid
CID 170909967
1-[(2-tert-butylsulfanylacetyl)-methylamino]cyclohexane-1-carboxylic acid
CID 120539611
1-(2-tert-butylsulfanylacetyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55164784
1-[(4-methylcyclohexyl)methyl]cyclopropane-1-carboxylic acid
CID 130596408
1-(3-methoxy-3-methylbutyl)-4,4-dimethylcyclohexane-1-carboxylic acid
CID 103017597
1-amino-2-(2-tert-butylsulfanylethyl)cyclopentane-1-carboxylic acid
CID 79588358
(1-carboxycyclopropyl)methyl-ethylazanium
CID 140699869

Frequently Asked Questions

What is the IUPAC name of 1-(tert-butylsulfanylmethyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(tert-butylsulfanylmethyl)cyclopropane-1-carboxylic acid (CID 84770865) is 1-(tert-butylsulfanylmethyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(tert-butylsulfanylmethyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(tert-butylsulfanylmethyl)cyclopropane-1-carboxylic acid is CC(C)(C)SCC1(C(=O)O)CC1.
What is the InChIKey of 1-(tert-butylsulfanylmethyl)cyclopropane-1-carboxylic acid?
The InChIKey is HVTUTLCPCJPILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-8(2,3)12-6-9(4-5-9)7(10)11/h4-6H2,1-3H3,(H,10,11).
What are the key properties of 1-(tert-butylsulfanylmethyl)cyclopropane-1-carboxylic acid?
1-(tert-butylsulfanylmethyl)cyclopropane-1-carboxylic acid has a molecular weight of 188.29 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tert-butylsulfanylmethyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 84770865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).