cis-(2S,3S)-2-phenylsulfanyl-3-prop-1-en-2-ylcyclopentan-1-one

C14H16OS — CID 71354398

IUPACcis-(2S,3S)-2-phenylsulfanyl-3-prop-1-en-2-ylcyclopentan-1-one
SMILESC=C(C)[C@@H]1CCC(=O)[C@H]1Sc1ccccc1
InChIInChI=1S/C14H16OS/c1-10(2)12-8-9-13(15)14(12)16-11-6-4-3-5-7-11/h3-7,12,14H,1,8-9H2,2H3/t12-,14-/m0/s1
InChIKeyHEKQBKJIBZFJEP-JSGCOSHPSA-N
MW232.35 g/mol
LogP3.70
Rot. Bonds3

About cis-(2S,3S)-2-phenylsulfanyl-3-prop-1-en-2-ylcyclopentan-1-one

cis-(2S,3S)-2-phenylsulfanyl-3-prop-1-en-2-ylcyclopentan-1-one (PubChem CID 71354398) has the molecular formula C14H16OS and a molecular weight of 232.35 g/mol. Its IUPAC name is cis-(2S,3S)-2-phenylsulfanyl-3-prop-1-en-2-ylcyclopentan-1-one.

Molecular Properties

Compound Namecis-(2S,3S)-2-phenylsulfanyl-3-prop-1-en-2-ylcyclopentan-1-one
PubChem CID71354398
Molecular FormulaC14H16OS
Molecular Weight232.35 g/mol
Exact Mass232.09
IUPAC Namecis-(2S,3S)-2-phenylsulfanyl-3-prop-1-en-2-ylcyclopentan-1-one
SMILESC=C(C)[C@@H]1CCC(=O)[C@H]1Sc1ccccc1
InChIInChI=1S/C14H16OS/c1-10(2)12-8-9-13(15)14(12)16-11-6-4-3-5-7-11/h3-7,12,14H,1,8-9H2,2H3/t12-,14-/m0/s1
InChIKeyHEKQBKJIBZFJEP-JSGCOSHPSA-N
XLogP3.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(2S,3S)-2-phenylsulfanyl-3-prop-1-en-2-ylcyclopentan-1-one?
The IUPAC name of cis-(2S,3S)-2-phenylsulfanyl-3-prop-1-en-2-ylcyclopentan-1-one (CID 71354398) is cis-(2S,3S)-2-phenylsulfanyl-3-prop-1-en-2-ylcyclopentan-1-one.
What is the SMILES notation for cis-(2S,3S)-2-phenylsulfanyl-3-prop-1-en-2-ylcyclopentan-1-one?
The canonical SMILES for cis-(2S,3S)-2-phenylsulfanyl-3-prop-1-en-2-ylcyclopentan-1-one is C=C(C)[C@@H]1CCC(=O)[C@H]1Sc1ccccc1.
What is the InChIKey of cis-(2S,3S)-2-phenylsulfanyl-3-prop-1-en-2-ylcyclopentan-1-one?
The InChIKey is HEKQBKJIBZFJEP-JSGCOSHPSA-N. The full InChI is InChI=1S/C14H16OS/c1-10(2)12-8-9-13(15)14(12)16-11-6-4-3-5-7-11/h3-7,12,14H,1,8-9H2,2H3/t12-,14-/m0/s1.
What are the key properties of cis-(2S,3S)-2-phenylsulfanyl-3-prop-1-en-2-ylcyclopentan-1-one?
cis-(2S,3S)-2-phenylsulfanyl-3-prop-1-en-2-ylcyclopentan-1-one has a molecular weight of 232.35 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,3S)-2-phenylsulfanyl-3-prop-1-en-2-ylcyclopentan-1-one is sourced from PubChem (CID 71354398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).