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

C12H16O2S2 — CID 70591225

IUPACtrans-(1R,3S)-2,2-dimethyl-3-(thiophen-2-ylmethylsulfanylmethyl)cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1CSCc1cccs1
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-UWVGGRQHSA-N
MW256.39 g/mol
LogP3.34
Rot. Bonds5

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

trans-(1R,3S)-2,2-dimethyl-3-(thiophen-2-ylmethylsulfanylmethyl)cyclopropane-1-carboxylic acid (PubChem CID 70591225) has the molecular formula C12H16O2S2 and a molecular weight of 256.39 g/mol. Its IUPAC name is trans-(1R,3S)-2,2-dimethyl-3-(thiophen-2-ylmethylsulfanylmethyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3S)-2,2-dimethyl-3-(thiophen-2-ylmethylsulfanylmethyl)cyclopropane-1-carboxylic acid
PubChem CID70591225
Molecular FormulaC12H16O2S2
Molecular Weight256.39 g/mol
Exact Mass256.06
IUPAC Nametrans-(1R,3S)-2,2-dimethyl-3-(thiophen-2-ylmethylsulfanylmethyl)cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1CSCc1cccs1
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-UWVGGRQHSA-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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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-2,2-dimethyl-3-(thiophen-2-ylmethylsulfanylmethyl)cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,3S)-2,2-dimethyl-3-(thiophen-2-ylmethylsulfanylmethyl)cyclopropane-1-carboxylic acid (CID 70591225) is trans-(1R,3S)-2,2-dimethyl-3-(thiophen-2-ylmethylsulfanylmethyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3S)-2,2-dimethyl-3-(thiophen-2-ylmethylsulfanylmethyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3S)-2,2-dimethyl-3-(thiophen-2-ylmethylsulfanylmethyl)cyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)O)[C@@H]1CSCc1cccs1.
What is the InChIKey of trans-(1R,3S)-2,2-dimethyl-3-(thiophen-2-ylmethylsulfanylmethyl)cyclopropane-1-carboxylic acid?
The InChIKey is NFPOQMWIAGNWEA-UWVGGRQHSA-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 trans-(1R,3S)-2,2-dimethyl-3-(thiophen-2-ylmethylsulfanylmethyl)cyclopropane-1-carboxylic acid?
trans-(1R,3S)-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 trans-(1R,3S)-2,2-dimethyl-3-(thiophen-2-ylmethylsulfanylmethyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 70591225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).