1-ethenyl-2-phenylsulfanylcyclopropane-1-carboxylic acid

C12H12O2S — CID 70597597

IUPAC1-ethenyl-2-phenylsulfanylcyclopropane-1-carboxylic acid
SMILESC=CC1(C(=O)O)CC1Sc1ccccc1
InChIInChI=1S/C12H12O2S/c1-2-12(11(13)14)8-10(12)15-9-6-4-3-5-7-9/h2-7,10H,1,8H2,(H,13,14)
InChIKeyDCCIMFDVRLWFQX-UHFFFAOYSA-N
MW220.29 g/mol
LogP2.81
Rot. Bonds4

About 1-ethenyl-2-phenylsulfanylcyclopropane-1-carboxylic acid

1-ethenyl-2-phenylsulfanylcyclopropane-1-carboxylic acid (PubChem CID 70597597) has the molecular formula C12H12O2S and a molecular weight of 220.29 g/mol. Its IUPAC name is 1-ethenyl-2-phenylsulfanylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-ethenyl-2-phenylsulfanylcyclopropane-1-carboxylic acid
PubChem CID70597597
Molecular FormulaC12H12O2S
Molecular Weight220.29 g/mol
Exact Mass220.06
IUPAC Name1-ethenyl-2-phenylsulfanylcyclopropane-1-carboxylic acid
SMILESC=CC1(C(=O)O)CC1Sc1ccccc1
InChIInChI=1S/C12H12O2S/c1-2-12(11(13)14)8-10(12)15-9-6-4-3-5-7-9/h2-7,10H,1,8H2,(H,13,14)
InChIKeyDCCIMFDVRLWFQX-UHFFFAOYSA-N
XLogP2.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-bromo-2-methylcyclopropyl)sulfanylbenzene
CID 595999
2,2-dimethyl-3-phenylsulfanylcyclopropane-1,1-dicarboxylic acid
CID 14692295
carbonic acid;2-(2,2-dimethylcyclopropyl)ethenylsulfanylbenzene
CID 70566873
(1S,2S,4R,5R,6R)-2-amino-4-phenylsulfanylbicyclo[3.1.0]hexane-2,6-dicarboxylic acid
CID 102493755
(1R,2S,4R,5R,6R)-2-amino-4-phenylsulfanylbicyclo[3.1.0]hexane-2,6-dicarboxylic acid
CID 10979251
trans-(1S,2R)-2-phenylsulfanylcyclopropane-1-carboxylic acid
CID 130835680
S-phenyl prop-2-enethioate
CID 10940854
(2S,3R,5S)-2,5-dimethyl-3-phenylsulfanyl-2-prop-2-enyloxolane
CID 100944567
trans-(1S,2S)-1-benzamido-2-prop-2-enylsulfanylcyclopropane-1-carboxylic acid
CID 10778908
S-phenyl pent-4-enethioate
CID 132539116
S-phenyl 2,2-dimethylcyclopropane-1-carbothioate
CID 122535305
3,3-dimethoxy-1-[(E)-3-oxobut-1-enyl]-7-phenylsulfanylbicyclo[2.2.2]oct-5-en-2-one
CID 122214334

Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-2-phenylsulfanylcyclopropane-1-carboxylic acid?
The IUPAC name of 1-ethenyl-2-phenylsulfanylcyclopropane-1-carboxylic acid (CID 70597597) is 1-ethenyl-2-phenylsulfanylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-ethenyl-2-phenylsulfanylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1-ethenyl-2-phenylsulfanylcyclopropane-1-carboxylic acid is C=CC1(C(=O)O)CC1Sc1ccccc1.
What is the InChIKey of 1-ethenyl-2-phenylsulfanylcyclopropane-1-carboxylic acid?
The InChIKey is DCCIMFDVRLWFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2S/c1-2-12(11(13)14)8-10(12)15-9-6-4-3-5-7-9/h2-7,10H,1,8H2,(H,13,14).
What are the key properties of 1-ethenyl-2-phenylsulfanylcyclopropane-1-carboxylic acid?
1-ethenyl-2-phenylsulfanylcyclopropane-1-carboxylic acid has a molecular weight of 220.29 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-2-phenylsulfanylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 70597597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).