trans-(1R,3S)-2,2-dimethyl-3-[(E)-(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylic acid

C11H14O3S — CID 18596288

IUPACtrans-(1R,3S)-2,2-dimethyl-3-[(E)-(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1/C=C1\CCSC1=O
InChIInChI=1S/C11H14O3S/c1-11(2)7(8(11)9(12)13)5-6-3-4-15-10(6)14/h5,7-8H,3-4H2,1-2H3,(H,12,13)/b6-5+/t7-,8-/m0/s1
InChIKeyOYDPVRNLLQZQFY-JBGJSGBSSA-N
MW226.30 g/mol
LogP1.93
Rot. Bonds2

About trans-(1R,3S)-2,2-dimethyl-3-[(E)-(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylic acid

trans-(1R,3S)-2,2-dimethyl-3-[(E)-(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylic acid (PubChem CID 18596288) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is trans-(1R,3S)-2,2-dimethyl-3-[(E)-(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3S)-2,2-dimethyl-3-[(E)-(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylic acid
PubChem CID18596288
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Nametrans-(1R,3S)-2,2-dimethyl-3-[(E)-(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)[C@H](C(=O)O)[C@@H]1/C=C1\CCSC1=O
InChIInChI=1S/C11H14O3S/c1-11(2)7(8(11)9(12)13)5-6-3-4-15-10(6)14/h5,7-8H,3-4H2,1-2H3,(H,12,13)/b6-5+/t7-,8-/m0/s1
InChIKeyOYDPVRNLLQZQFY-JBGJSGBSSA-N
XLogP1.93
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-2,2-dimethyl-3-[(E)-(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,3S)-2,2-dimethyl-3-[(E)-(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylic acid (CID 18596288) is trans-(1R,3S)-2,2-dimethyl-3-[(E)-(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3S)-2,2-dimethyl-3-[(E)-(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3S)-2,2-dimethyl-3-[(E)-(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylic acid is CC1(C)[C@H](C(=O)O)[C@@H]1/C=C1\CCSC1=O.
What is the InChIKey of trans-(1R,3S)-2,2-dimethyl-3-[(E)-(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylic acid?
The InChIKey is OYDPVRNLLQZQFY-JBGJSGBSSA-N. The full InChI is InChI=1S/C11H14O3S/c1-11(2)7(8(11)9(12)13)5-6-3-4-15-10(6)14/h5,7-8H,3-4H2,1-2H3,(H,12,13)/b6-5+/t7-,8-/m0/s1.
What are the key properties of trans-(1R,3S)-2,2-dimethyl-3-[(E)-(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylic acid?
trans-(1R,3S)-2,2-dimethyl-3-[(E)-(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylic acid has a molecular weight of 226.30 g/mol, XLogP of 1.93, 2 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-[(E)-(2-oxothiolan-3-ylidene)methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 18596288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).