1-phenylsulfanylcyclopropane-1-carbaldehyde

C10H10OS — CID 12693047

IUPAC1-phenylsulfanylcyclopropane-1-carbaldehyde
SMILESO=CC1(Sc2ccccc2)CC1
InChIInChI=1S/C10H10OS/c11-8-10(6-7-10)12-9-4-2-1-3-5-9/h1-5,8H,6-7H2
InChIKeyRFHLLYYMPZQOFZ-UHFFFAOYSA-N
MW178.26 g/mol
LogP2.51
Rot. Bonds3

About 1-phenylsulfanylcyclopropane-1-carbaldehyde

1-phenylsulfanylcyclopropane-1-carbaldehyde (PubChem CID 12693047) has the molecular formula C10H10OS and a molecular weight of 178.26 g/mol. Its IUPAC name is 1-phenylsulfanylcyclopropane-1-carbaldehyde.

Molecular Properties

Compound Name1-phenylsulfanylcyclopropane-1-carbaldehyde
PubChem CID12693047
Molecular FormulaC10H10OS
Molecular Weight178.26 g/mol
Exact Mass178.05
IUPAC Name1-phenylsulfanylcyclopropane-1-carbaldehyde
SMILESO=CC1(Sc2ccccc2)CC1
InChIInChI=1S/C10H10OS/c11-8-10(6-7-10)12-9-4-2-1-3-5-9/h1-5,8H,6-7H2
InChIKeyRFHLLYYMPZQOFZ-UHFFFAOYSA-N
XLogP2.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.26
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-phenylsulfanylcyclopropane-1-carbaldehyde?
The IUPAC name of 1-phenylsulfanylcyclopropane-1-carbaldehyde (CID 12693047) is 1-phenylsulfanylcyclopropane-1-carbaldehyde.
What is the SMILES notation for 1-phenylsulfanylcyclopropane-1-carbaldehyde?
The canonical SMILES for 1-phenylsulfanylcyclopropane-1-carbaldehyde is O=CC1(Sc2ccccc2)CC1.
What is the InChIKey of 1-phenylsulfanylcyclopropane-1-carbaldehyde?
The InChIKey is RFHLLYYMPZQOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10OS/c11-8-10(6-7-10)12-9-4-2-1-3-5-9/h1-5,8H,6-7H2.
What are the key properties of 1-phenylsulfanylcyclopropane-1-carbaldehyde?
1-phenylsulfanylcyclopropane-1-carbaldehyde has a molecular weight of 178.26 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylsulfanylcyclopropane-1-carbaldehyde is sourced from PubChem (CID 12693047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).