cyclopropyl-[4-(3-phenoxypropylsulfanyl)phenyl]methanone

C19H20O2S — CID 94780031

IUPACcyclopropyl-[4-(3-phenoxypropylsulfanyl)phenyl]methanone
SMILESO=C(c1ccc(SCCCOc2ccccc2)cc1)C1CC1
InChIInChI=1S/C19H20O2S/c20-19(15-7-8-15)16-9-11-18(12-10-16)22-14-4-13-21-17-5-2-1-3-6-17/h1-3,5-6,9-12,15H,4,7-8,13-14H2
InChIKeyKWEUDNIQUCTXGG-UHFFFAOYSA-N
MW312.43 g/mol
LogP4.84
Rot. Bonds8

About cyclopropyl-[4-(3-phenoxypropylsulfanyl)phenyl]methanone

cyclopropyl-[4-(3-phenoxypropylsulfanyl)phenyl]methanone (PubChem CID 94780031) has the molecular formula C19H20O2S and a molecular weight of 312.43 g/mol. Its IUPAC name is cyclopropyl-[4-(3-phenoxypropylsulfanyl)phenyl]methanone.

Molecular Properties

Compound Namecyclopropyl-[4-(3-phenoxypropylsulfanyl)phenyl]methanone
PubChem CID94780031
Molecular FormulaC19H20O2S
Molecular Weight312.43 g/mol
Exact Mass312.12
IUPAC Namecyclopropyl-[4-(3-phenoxypropylsulfanyl)phenyl]methanone
SMILESO=C(c1ccc(SCCCOc2ccccc2)cc1)C1CC1
InChIInChI=1S/C19H20O2S/c20-19(15-7-8-15)16-9-11-18(12-10-16)22-14-4-13-21-17-5-2-1-3-6-17/h1-3,5-6,9-12,15H,4,7-8,13-14H2
InChIKeyKWEUDNIQUCTXGG-UHFFFAOYSA-N
XLogP4.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-(3-phenoxypropylsulfanyl)phenyl]methanone?
The IUPAC name of cyclopropyl-[4-(3-phenoxypropylsulfanyl)phenyl]methanone (CID 94780031) is cyclopropyl-[4-(3-phenoxypropylsulfanyl)phenyl]methanone.
What is the SMILES notation for cyclopropyl-[4-(3-phenoxypropylsulfanyl)phenyl]methanone?
The canonical SMILES for cyclopropyl-[4-(3-phenoxypropylsulfanyl)phenyl]methanone is O=C(c1ccc(SCCCOc2ccccc2)cc1)C1CC1.
What is the InChIKey of cyclopropyl-[4-(3-phenoxypropylsulfanyl)phenyl]methanone?
The InChIKey is KWEUDNIQUCTXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O2S/c20-19(15-7-8-15)16-9-11-18(12-10-16)22-14-4-13-21-17-5-2-1-3-6-17/h1-3,5-6,9-12,15H,4,7-8,13-14H2.
What are the key properties of cyclopropyl-[4-(3-phenoxypropylsulfanyl)phenyl]methanone?
cyclopropyl-[4-(3-phenoxypropylsulfanyl)phenyl]methanone has a molecular weight of 312.43 g/mol, XLogP of 4.84, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-(3-phenoxypropylsulfanyl)phenyl]methanone is sourced from PubChem (CID 94780031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).