(1R)-2,2-dimethyl-3-(thiophen-2-ylmethylsulfanylmethyl)cyclopropane-1-carboxylic acid

C12H16O2S2 — CID 70591224

IUPAC(1R)-2,2-dimethyl-3-(thiophen-2-ylmethylsulfanylmethyl)cyclopropane-1-carboxylic acid
SMILESCC1(C)C(CSCc2cccs2)[C@H]1C(=O)O
InChIInChI=1S/C12H16O2S2/c1-12(2)9(10(12)11(13)14)7-15-6-8-4-3-5-16-8/h3-5,9-10H,6-7H2,1-2H3,(H,13,14)/t9?,10-/m0/s1
InChIKeyNFPOQMWIAGNWEA-AXDSSHIGSA-N
MW256.39 g/mol
LogP3.34
Rot. Bonds5

About (1R)-2,2-dimethyl-3-(thiophen-2-ylmethylsulfanylmethyl)cyclopropane-1-carboxylic acid

(1R)-2,2-dimethyl-3-(thiophen-2-ylmethylsulfanylmethyl)cyclopropane-1-carboxylic acid (PubChem CID 70591224) has the molecular formula C12H16O2S2 and a molecular weight of 256.39 g/mol. Its IUPAC name is (1R)-2,2-dimethyl-3-(thiophen-2-ylmethylsulfanylmethyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1R)-2,2-dimethyl-3-(thiophen-2-ylmethylsulfanylmethyl)cyclopropane-1-carboxylic acid
PubChem CID70591224
Molecular FormulaC12H16O2S2
Molecular Weight256.39 g/mol
Exact Mass256.06
IUPAC Name(1R)-2,2-dimethyl-3-(thiophen-2-ylmethylsulfanylmethyl)cyclopropane-1-carboxylic acid
SMILESCC1(C)C(CSCc2cccs2)[C@H]1C(=O)O
InChIInChI=1S/C12H16O2S2/c1-12(2)9(10(12)11(13)14)7-15-6-8-4-3-5-16-8/h3-5,9-10H,6-7H2,1-2H3,(H,13,14)/t9?,10-/m0/s1
InChIKeyNFPOQMWIAGNWEA-AXDSSHIGSA-N
XLogP3.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(Thiophen-2-yl)cyclopropane-1-carboxylic acid
CID 18975706
2-Methyl-2-(thiophen-2-yl)propanoic acid
CID 19084934
2-Methyl-2-(5-methylthiophen-3-yl)propanoic acid
CID 65099372
2-Thiophen-2-YL-cyclopropanecarboxylic acid
CID 21691175
2-Methyl-2-(3-methylthiophen-2-yl)propanoic acid
CID 79991745
2-Methyl-1-(thiophen-2-yl)cyclopropane-1-carboxylic acid
CID 83482602
2-Methyl-2-[2-(trifluoromethyl)thiophen-3-yl]propanoic acid
CID 131188519
Cyclopropanecarboxylic acid, 3-(2,2-di-2-thienylethenyl)-2,2-dimethyl-, methyl ester, cis-
CID 179208
(3S)-3-thiophen-2-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
CID 166025284
(3S)-3-(5-methylthiophen-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid;sulfane
CID 167691176
(1r,2r)-2-(Thiophen-2-yl)cyclopropane-1-carboxylic acid
CID 10654669
3-(Thiophen-2-yl)butanoic acid
CID 24260135

Frequently Asked Questions

What is the IUPAC name of (1R)-2,2-dimethyl-3-(thiophen-2-ylmethylsulfanylmethyl)cyclopropane-1-carboxylic acid?
The IUPAC name of (1R)-2,2-dimethyl-3-(thiophen-2-ylmethylsulfanylmethyl)cyclopropane-1-carboxylic acid (CID 70591224) is (1R)-2,2-dimethyl-3-(thiophen-2-ylmethylsulfanylmethyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for (1R)-2,2-dimethyl-3-(thiophen-2-ylmethylsulfanylmethyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for (1R)-2,2-dimethyl-3-(thiophen-2-ylmethylsulfanylmethyl)cyclopropane-1-carboxylic acid is CC1(C)C(CSCc2cccs2)[C@H]1C(=O)O.
What is the InChIKey of (1R)-2,2-dimethyl-3-(thiophen-2-ylmethylsulfanylmethyl)cyclopropane-1-carboxylic acid?
The InChIKey is NFPOQMWIAGNWEA-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H16O2S2/c1-12(2)9(10(12)11(13)14)7-15-6-8-4-3-5-16-8/h3-5,9-10H,6-7H2,1-2H3,(H,13,14)/t9?,10-/m0/s1.
What are the key properties of (1R)-2,2-dimethyl-3-(thiophen-2-ylmethylsulfanylmethyl)cyclopropane-1-carboxylic acid?
(1R)-2,2-dimethyl-3-(thiophen-2-ylmethylsulfanylmethyl)cyclopropane-1-carboxylic acid has a molecular weight of 256.39 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2,2-dimethyl-3-(thiophen-2-ylmethylsulfanylmethyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 70591224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).