(2-benzylsulfanyl-4-phenylmethoxyphenyl)-cyclohexylmethanone

C27H28O2S — CID 67313980

IUPAC(2-benzylsulfanyl-4-phenylmethoxyphenyl)-cyclohexylmethanone
SMILESO=C(c1ccc(OCc2ccccc2)cc1SCc1ccccc1)C1CCCCC1
InChIInChI=1S/C27H28O2S/c28-27(23-14-8-3-9-15-23)25-17-16-24(29-19-21-10-4-1-5-11-21)18-26(25)30-20-22-12-6-2-7-13-22/h1-2,4-7,10-13,16-18,23H,3,8-9,14-15,19-20H2
InChIKeyLKBDONAAFUPVOO-UHFFFAOYSA-N
MW416.59 g/mol
LogP7.32
Rot. Bonds8

About (2-benzylsulfanyl-4-phenylmethoxyphenyl)-cyclohexylmethanone

(2-benzylsulfanyl-4-phenylmethoxyphenyl)-cyclohexylmethanone (PubChem CID 67313980) has the molecular formula C27H28O2S and a molecular weight of 416.59 g/mol. Its IUPAC name is (2-benzylsulfanyl-4-phenylmethoxyphenyl)-cyclohexylmethanone.

Molecular Properties

Compound Name(2-benzylsulfanyl-4-phenylmethoxyphenyl)-cyclohexylmethanone
PubChem CID67313980
Molecular FormulaC27H28O2S
Molecular Weight416.59 g/mol
Exact Mass416.18
IUPAC Name(2-benzylsulfanyl-4-phenylmethoxyphenyl)-cyclohexylmethanone
SMILESO=C(c1ccc(OCc2ccccc2)cc1SCc1ccccc1)C1CCCCC1
InChIInChI=1S/C27H28O2S/c28-27(23-14-8-3-9-15-23)25-17-16-24(29-19-21-10-4-1-5-11-21)18-26(25)30-20-22-12-6-2-7-13-22/h1-2,4-7,10-13,16-18,23H,3,8-9,14-15,19-20H2
InChIKeyLKBDONAAFUPVOO-UHFFFAOYSA-N
XLogP7.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.59
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2-benzylsulfanyl-4-phenylmethoxyphenyl)-cyclohexylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cyclopropyl-(2-methyl-4-phenylmethoxyphenyl)methanone
CID 82553608
N-[cycloheptyl-(2-fluoro-4-phenylmethoxyphenyl)methylidene]hydroxylamine
CID 86237178
cyclopropyl-(4-phenylmethoxyphenyl)methanone
CID 6482534
2-benzylsulfanyl-1-nitro-4-phenylmethoxybenzene
CID 67063443
1-benzylsulfanyl-2-fluoro-4-phenylmethoxybenzene
CID 167488738
methyl 2-(cyclohexanecarbonyl)-5-methoxy-4-phenylmethoxybenzoate
CID 142496966
cyclohexyl-(4-ethoxy-2-hydroxyphenyl)methanone
CID 12660809
ethane;4-phenylmethoxyphthalic acid
CID 90802135
N-(2-bromo-5-phenylmethoxyphenyl)cyclopentanecarboxamide
CID 58221370
benzyl 5-amino-2-(cyclopropanecarbonyl)benzoate
CID 21477100
1-[phenyl-(3-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4595272
benzyl 4-benzylsulfanyl-2-phenylmethoxybenzoate
CID 10813010

Frequently Asked Questions

What is the IUPAC name of (2-benzylsulfanyl-4-phenylmethoxyphenyl)-cyclohexylmethanone?
The IUPAC name of (2-benzylsulfanyl-4-phenylmethoxyphenyl)-cyclohexylmethanone (CID 67313980) is (2-benzylsulfanyl-4-phenylmethoxyphenyl)-cyclohexylmethanone.
What is the SMILES notation for (2-benzylsulfanyl-4-phenylmethoxyphenyl)-cyclohexylmethanone?
The canonical SMILES for (2-benzylsulfanyl-4-phenylmethoxyphenyl)-cyclohexylmethanone is O=C(c1ccc(OCc2ccccc2)cc1SCc1ccccc1)C1CCCCC1.
What is the InChIKey of (2-benzylsulfanyl-4-phenylmethoxyphenyl)-cyclohexylmethanone?
The InChIKey is LKBDONAAFUPVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O2S/c28-27(23-14-8-3-9-15-23)25-17-16-24(29-19-21-10-4-1-5-11-21)18-26(25)30-20-22-12-6-2-7-13-22/h1-2,4-7,10-13,16-18,23H,3,8-9,14-15,19-20H2.
What are the key properties of (2-benzylsulfanyl-4-phenylmethoxyphenyl)-cyclohexylmethanone?
(2-benzylsulfanyl-4-phenylmethoxyphenyl)-cyclohexylmethanone has a molecular weight of 416.59 g/mol, XLogP of 7.32, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzylsulfanyl-4-phenylmethoxyphenyl)-cyclohexylmethanone is sourced from PubChem (CID 67313980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).