2,2-dimethyl-3-[(E)-3-methylsulfanyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid

C10H14O3S — CID 19828584

IUPAC2,2-dimethyl-3-[(E)-3-methylsulfanyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid
SMILESCSC(=O)/C=C/C1C(C(=O)O)C1(C)C
InChIInChI=1S/C10H14O3S/c1-10(2)6(8(10)9(12)13)4-5-7(11)14-3/h4-6,8H,1-3H3,(H,12,13)/b5-4+
InChIKeyQQKDWGUIRHNGJV-SNAWJCMRSA-N
MW214.29 g/mol
LogP1.79
Rot. Bonds3

About 2,2-dimethyl-3-[(E)-3-methylsulfanyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid

2,2-dimethyl-3-[(E)-3-methylsulfanyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid (PubChem CID 19828584) has the molecular formula C10H14O3S and a molecular weight of 214.29 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(E)-3-methylsulfanyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[(E)-3-methylsulfanyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid
PubChem CID19828584
Molecular FormulaC10H14O3S
Molecular Weight214.29 g/mol
Exact Mass214.07
IUPAC Name2,2-dimethyl-3-[(E)-3-methylsulfanyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid
SMILESCSC(=O)/C=C/C1C(C(=O)O)C1(C)C
InChIInChI=1S/C10H14O3S/c1-10(2)6(8(10)9(12)13)4-5-7(11)14-3/h4-6,8H,1-3H3,(H,12,13)/b5-4+
InChIKeyQQKDWGUIRHNGJV-SNAWJCMRSA-N
XLogP1.79
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 51.79
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 2,2-dimethyl-3-[(E)-3-methylsulfanyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2,2-dimethyl-3-[(E)-3-methylsulfanyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid (CID 19828584) is 2,2-dimethyl-3-[(E)-3-methylsulfanyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-3-[(E)-3-methylsulfanyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-3-[(E)-3-methylsulfanyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid is CSC(=O)/C=C/C1C(C(=O)O)C1(C)C.
What is the InChIKey of 2,2-dimethyl-3-[(E)-3-methylsulfanyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid?
The InChIKey is QQKDWGUIRHNGJV-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H14O3S/c1-10(2)6(8(10)9(12)13)4-5-7(11)14-3/h4-6,8H,1-3H3,(H,12,13)/b5-4+.
What are the key properties of 2,2-dimethyl-3-[(E)-3-methylsulfanyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid?
2,2-dimethyl-3-[(E)-3-methylsulfanyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid has a molecular weight of 214.29 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[(E)-3-methylsulfanyl-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 19828584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).