[(1R,2R,4S)-2-cyclohexyloxy-4-(2-phenylethyl)cyclobutyl]sulfanylbenzene

C24H30OS — CID 138972854

IUPAC[(1R,2R,4S)-2-cyclohexyloxy-4-(2-phenylethyl)cyclobutyl]sulfanylbenzene
SMILESc1ccc(CC[C@H]2C[C@@H](OC3CCCCC3)[C@@H]2Sc2ccccc2)cc1
InChIInChI=1S/C24H30OS/c1-4-10-19(11-5-1)16-17-20-18-23(25-21-12-6-2-7-13-21)24(20)26-22-14-8-3-9-15-22/h1,3-5,8-11,14-15,20-21,23-24H,2,6-7,12-13,16-18H2/t20-,23+,24+/m0/s1
InChIKeyRYQXMFSTMFACJB-TUACAJSNSA-N
MW366.57 g/mol
LogP6.52
Rot. Bonds7

About [(1R,2R,4S)-2-cyclohexyloxy-4-(2-phenylethyl)cyclobutyl]sulfanylbenzene

[(1R,2R,4S)-2-cyclohexyloxy-4-(2-phenylethyl)cyclobutyl]sulfanylbenzene (PubChem CID 138972854) has the molecular formula C24H30OS and a molecular weight of 366.57 g/mol. Its IUPAC name is [(1R,2R,4S)-2-cyclohexyloxy-4-(2-phenylethyl)cyclobutyl]sulfanylbenzene.

Molecular Properties

Compound Name[(1R,2R,4S)-2-cyclohexyloxy-4-(2-phenylethyl)cyclobutyl]sulfanylbenzene
PubChem CID138972854
Molecular FormulaC24H30OS
Molecular Weight366.57 g/mol
Exact Mass366.20
IUPAC Name[(1R,2R,4S)-2-cyclohexyloxy-4-(2-phenylethyl)cyclobutyl]sulfanylbenzene
SMILESc1ccc(CC[C@H]2C[C@@H](OC3CCCCC3)[C@@H]2Sc2ccccc2)cc1
InChIInChI=1S/C24H30OS/c1-4-10-19(11-5-1)16-17-20-18-23(25-21-12-6-2-7-13-21)24(20)26-22-14-8-3-9-15-22/h1,3-5,8-11,14-15,20-21,23-24H,2,6-7,12-13,16-18H2/t20-,23+,24+/m0/s1
InChIKeyRYQXMFSTMFACJB-TUACAJSNSA-N
XLogP6.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.57
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S)-2-cyclohexyloxy-4-(2-phenylethyl)cyclobutyl]sulfanylbenzene?
The IUPAC name of [(1R,2R,4S)-2-cyclohexyloxy-4-(2-phenylethyl)cyclobutyl]sulfanylbenzene (CID 138972854) is [(1R,2R,4S)-2-cyclohexyloxy-4-(2-phenylethyl)cyclobutyl]sulfanylbenzene.
What is the SMILES notation for [(1R,2R,4S)-2-cyclohexyloxy-4-(2-phenylethyl)cyclobutyl]sulfanylbenzene?
The canonical SMILES for [(1R,2R,4S)-2-cyclohexyloxy-4-(2-phenylethyl)cyclobutyl]sulfanylbenzene is c1ccc(CC[C@H]2C[C@@H](OC3CCCCC3)[C@@H]2Sc2ccccc2)cc1.
What is the InChIKey of [(1R,2R,4S)-2-cyclohexyloxy-4-(2-phenylethyl)cyclobutyl]sulfanylbenzene?
The InChIKey is RYQXMFSTMFACJB-TUACAJSNSA-N. The full InChI is InChI=1S/C24H30OS/c1-4-10-19(11-5-1)16-17-20-18-23(25-21-12-6-2-7-13-21)24(20)26-22-14-8-3-9-15-22/h1,3-5,8-11,14-15,20-21,23-24H,2,6-7,12-13,16-18H2/t20-,23+,24+/m0/s1.
What are the key properties of [(1R,2R,4S)-2-cyclohexyloxy-4-(2-phenylethyl)cyclobutyl]sulfanylbenzene?
[(1R,2R,4S)-2-cyclohexyloxy-4-(2-phenylethyl)cyclobutyl]sulfanylbenzene has a molecular weight of 366.57 g/mol, XLogP of 6.52, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S)-2-cyclohexyloxy-4-(2-phenylethyl)cyclobutyl]sulfanylbenzene is sourced from PubChem (CID 138972854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).