cyclopropyl-[4-[(2-methylphenyl)methylsulfanyl]phenyl]methanone

C18H18OS — CID 82165106

IUPACcyclopropyl-[4-[(2-methylphenyl)methylsulfanyl]phenyl]methanone
SMILESCc1ccccc1CSc1ccc(C(=O)C2CC2)cc1
InChIInChI=1S/C18H18OS/c1-13-4-2-3-5-16(13)12-20-17-10-8-15(9-11-17)18(19)14-6-7-14/h2-5,8-11,14H,6-7,12H2,1H3
InChIKeyBDKHJHOJZPCNEE-UHFFFAOYSA-N
MW282.41 g/mol
LogP4.88
Rot. Bonds5

About cyclopropyl-[4-[(2-methylphenyl)methylsulfanyl]phenyl]methanone

cyclopropyl-[4-[(2-methylphenyl)methylsulfanyl]phenyl]methanone (PubChem CID 82165106) has the molecular formula C18H18OS and a molecular weight of 282.41 g/mol. Its IUPAC name is cyclopropyl-[4-[(2-methylphenyl)methylsulfanyl]phenyl]methanone.

Molecular Properties

Compound Namecyclopropyl-[4-[(2-methylphenyl)methylsulfanyl]phenyl]methanone
PubChem CID82165106
Molecular FormulaC18H18OS
Molecular Weight282.41 g/mol
Exact Mass282.11
IUPAC Namecyclopropyl-[4-[(2-methylphenyl)methylsulfanyl]phenyl]methanone
SMILESCc1ccccc1CSc1ccc(C(=O)C2CC2)cc1
InChIInChI=1S/C18H18OS/c1-13-4-2-3-5-16(13)12-20-17-10-8-15(9-11-17)18(19)14-6-7-14/h2-5,8-11,14H,6-7,12H2,1H3
InChIKeyBDKHJHOJZPCNEE-UHFFFAOYSA-N
XLogP4.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2-methylphenyl)methylsulfanyl]phenol
CID 60865685
4-[(2-methylphenyl)methylsulfanyl]benzenecarboximidamide
CID 55113355
1-cyclopropyl-2-(2-methylphenyl)ethanone
CID 39236490
cyclopropyl-[4-(3-phenoxypropylsulfanyl)phenyl]methanone
CID 94780031
(4-benzoylcyclohexyl)-phenylmethanone
CID 24722598
4-(4-ethylsulfanylbenzoyl)cyclohexan-1-one
CID 116920293
3-methyl-4-[(2-methylphenyl)methylsulfanyl]benzoic acid
CID 63513168
1-cyclopropyl-3-(2-methylphenyl)propan-1-one
CID 24725657
piperidin-4-yl-(4-propylsulfanylphenyl)methanone
CID 82553748
2-methyl-4-[(2-methylphenyl)methylsulfanyl]aniline
CID 62771925
cyclohexyl-(4-phenylsulfanylphenyl)methanone
CID 141107272
4-fluoro-3-[(2-methylphenyl)methylsulfanyl]benzoic acid
CID 80557072

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-[(2-methylphenyl)methylsulfanyl]phenyl]methanone?
The IUPAC name of cyclopropyl-[4-[(2-methylphenyl)methylsulfanyl]phenyl]methanone (CID 82165106) is cyclopropyl-[4-[(2-methylphenyl)methylsulfanyl]phenyl]methanone.
What is the SMILES notation for cyclopropyl-[4-[(2-methylphenyl)methylsulfanyl]phenyl]methanone?
The canonical SMILES for cyclopropyl-[4-[(2-methylphenyl)methylsulfanyl]phenyl]methanone is Cc1ccccc1CSc1ccc(C(=O)C2CC2)cc1.
What is the InChIKey of cyclopropyl-[4-[(2-methylphenyl)methylsulfanyl]phenyl]methanone?
The InChIKey is BDKHJHOJZPCNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18OS/c1-13-4-2-3-5-16(13)12-20-17-10-8-15(9-11-17)18(19)14-6-7-14/h2-5,8-11,14H,6-7,12H2,1H3.
What are the key properties of cyclopropyl-[4-[(2-methylphenyl)methylsulfanyl]phenyl]methanone?
cyclopropyl-[4-[(2-methylphenyl)methylsulfanyl]phenyl]methanone has a molecular weight of 282.41 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-[(2-methylphenyl)methylsulfanyl]phenyl]methanone is sourced from PubChem (CID 82165106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).