trans-(1R,3R)-3-phenylsulfanylcyclopentane-1-carbaldehyde

C12H14OS — CID 154717331

IUPACtrans-(1R,3R)-3-phenylsulfanylcyclopentane-1-carbaldehyde
SMILESO=C[C@@H]1CC[C@@H](Sc2ccccc2)C1
InChIInChI=1S/C12H14OS/c13-9-10-6-7-12(8-10)14-11-4-2-1-3-5-11/h1-5,9-10,12H,6-8H2/t10-,12-/m1/s1
InChIKeySRLHBFCAPBPJLZ-ZYHUDNBSSA-N
MW206.31 g/mol
LogP3.15
Rot. Bonds3

About trans-(1R,3R)-3-phenylsulfanylcyclopentane-1-carbaldehyde

trans-(1R,3R)-3-phenylsulfanylcyclopentane-1-carbaldehyde (PubChem CID 154717331) has the molecular formula C12H14OS and a molecular weight of 206.31 g/mol. Its IUPAC name is trans-(1R,3R)-3-phenylsulfanylcyclopentane-1-carbaldehyde.

Molecular Properties

Compound Nametrans-(1R,3R)-3-phenylsulfanylcyclopentane-1-carbaldehyde
PubChem CID154717331
Molecular FormulaC12H14OS
Molecular Weight206.31 g/mol
Exact Mass206.08
IUPAC Nametrans-(1R,3R)-3-phenylsulfanylcyclopentane-1-carbaldehyde
SMILESO=C[C@@H]1CC[C@@H](Sc2ccccc2)C1
InChIInChI=1S/C12H14OS/c13-9-10-6-7-12(8-10)14-11-4-2-1-3-5-11/h1-5,9-10,12H,6-8H2/t10-,12-/m1/s1
InChIKeySRLHBFCAPBPJLZ-ZYHUDNBSSA-N
XLogP3.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 53.15
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 trans-(1R,3R)-3-phenylsulfanylcyclopentane-1-carbaldehyde?
The IUPAC name of trans-(1R,3R)-3-phenylsulfanylcyclopentane-1-carbaldehyde (CID 154717331) is trans-(1R,3R)-3-phenylsulfanylcyclopentane-1-carbaldehyde.
What is the SMILES notation for trans-(1R,3R)-3-phenylsulfanylcyclopentane-1-carbaldehyde?
The canonical SMILES for trans-(1R,3R)-3-phenylsulfanylcyclopentane-1-carbaldehyde is O=C[C@@H]1CC[C@@H](Sc2ccccc2)C1.
What is the InChIKey of trans-(1R,3R)-3-phenylsulfanylcyclopentane-1-carbaldehyde?
The InChIKey is SRLHBFCAPBPJLZ-ZYHUDNBSSA-N. The full InChI is InChI=1S/C12H14OS/c13-9-10-6-7-12(8-10)14-11-4-2-1-3-5-11/h1-5,9-10,12H,6-8H2/t10-,12-/m1/s1.
What are the key properties of trans-(1R,3R)-3-phenylsulfanylcyclopentane-1-carbaldehyde?
trans-(1R,3R)-3-phenylsulfanylcyclopentane-1-carbaldehyde has a molecular weight of 206.31 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-phenylsulfanylcyclopentane-1-carbaldehyde is sourced from PubChem (CID 154717331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).