trans-(1S,2R)-2-phenylsulfanylcyclopropane-1-carboxylic acid

C10H10O2S — CID 130835680

IUPACtrans-(1S,2R)-2-phenylsulfanylcyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]1Sc1ccccc1
InChIInChI=1S/C10H10O2S/c11-10(12)8-6-9(8)13-7-4-2-1-3-5-7/h1-5,8-9H,6H2,(H,11,12)/t8-,9-/m1/s1
InChIKeyCCYWYCFSZCKDIN-RKDXNWHRSA-N
MW194.26 g/mol
LogP2.25
Rot. Bonds3

About trans-(1S,2R)-2-phenylsulfanylcyclopropane-1-carboxylic acid

trans-(1S,2R)-2-phenylsulfanylcyclopropane-1-carboxylic acid (PubChem CID 130835680) has the molecular formula C10H10O2S and a molecular weight of 194.26 g/mol. Its IUPAC name is trans-(1S,2R)-2-phenylsulfanylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-2-phenylsulfanylcyclopropane-1-carboxylic acid
PubChem CID130835680
Molecular FormulaC10H10O2S
Molecular Weight194.26 g/mol
Exact Mass194.04
IUPAC Nametrans-(1S,2R)-2-phenylsulfanylcyclopropane-1-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H]1Sc1ccccc1
InChIInChI=1S/C10H10O2S/c11-10(12)8-6-9(8)13-7-4-2-1-3-5-7/h1-5,8-9H,6H2,(H,11,12)/t8-,9-/m1/s1
InChIKeyCCYWYCFSZCKDIN-RKDXNWHRSA-N
XLogP2.25
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.26
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-phenylsulfanylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2R)-2-phenylsulfanylcyclopropane-1-carboxylic acid (CID 130835680) is trans-(1S,2R)-2-phenylsulfanylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2R)-2-phenylsulfanylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2R)-2-phenylsulfanylcyclopropane-1-carboxylic acid is O=C(O)[C@@H]1C[C@H]1Sc1ccccc1.
What is the InChIKey of trans-(1S,2R)-2-phenylsulfanylcyclopropane-1-carboxylic acid?
The InChIKey is CCYWYCFSZCKDIN-RKDXNWHRSA-N. The full InChI is InChI=1S/C10H10O2S/c11-10(12)8-6-9(8)13-7-4-2-1-3-5-7/h1-5,8-9H,6H2,(H,11,12)/t8-,9-/m1/s1.
What are the key properties of trans-(1S,2R)-2-phenylsulfanylcyclopropane-1-carboxylic acid?
trans-(1S,2R)-2-phenylsulfanylcyclopropane-1-carboxylic acid has a molecular weight of 194.26 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-2-phenylsulfanylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 130835680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).