1-methyl-4-(3-phenylmethoxycyclobutyl)oxysulfanylbenzene

C18H20O2S — CID 163256159

IUPAC1-methyl-4-(3-phenylmethoxycyclobutyl)oxysulfanylbenzene
SMILESCc1ccc(SOC2CC(OCc3ccccc3)C2)cc1
InChIInChI=1S/C18H20O2S/c1-14-7-9-18(10-8-14)21-20-17-11-16(12-17)19-13-15-5-3-2-4-6-15/h2-10,16-17H,11-13H2,1H3
InChIKeyPVJJTXSAPHKCJZ-UHFFFAOYSA-N
MW300.42 g/mol
LogP4.77
Rot. Bonds6

About 1-methyl-4-(3-phenylmethoxycyclobutyl)oxysulfanylbenzene

1-methyl-4-(3-phenylmethoxycyclobutyl)oxysulfanylbenzene (PubChem CID 163256159) has the molecular formula C18H20O2S and a molecular weight of 300.42 g/mol. Its IUPAC name is 1-methyl-4-(3-phenylmethoxycyclobutyl)oxysulfanylbenzene.

Molecular Properties

Compound Name1-methyl-4-(3-phenylmethoxycyclobutyl)oxysulfanylbenzene
PubChem CID163256159
Molecular FormulaC18H20O2S
Molecular Weight300.42 g/mol
Exact Mass300.12
IUPAC Name1-methyl-4-(3-phenylmethoxycyclobutyl)oxysulfanylbenzene
SMILESCc1ccc(SOC2CC(OCc3ccccc3)C2)cc1
InChIInChI=1S/C18H20O2S/c1-14-7-9-18(10-8-14)21-20-17-11-16(12-17)19-13-15-5-3-2-4-6-15/h2-10,16-17H,11-13H2,1H3
InChIKeyPVJJTXSAPHKCJZ-UHFFFAOYSA-N
XLogP4.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-chlorocyclobutyl)oxymethylbenzene
CID 66344030
3-phenylmethoxy-6-oxabicyclo[3.1.0]hexane
CID 12882576
1-methyl-4-(phenylsulfanyloxymethyl)benzene
CID 10014085
(5S)-3-phenylmethoxy-6-oxabicyclo[3.1.0]hexane
CID 122657901
(3-phenylmethoxycyclobutyl) ethanesulfonate
CID 87670709
(2R,3R,4R,5R)-2-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 100949256
(2S,3R,4R,5S)-2-methyl-6-(4-methylphenyl)sulfanyl-3,4,5-tris(phenylmethoxy)oxane
CID 90477086
2,4-bis(phenylmethoxy)cyclopentan-1-ol
CID 57200651
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
[(1R,2R,3R,5R)-2,3-dihydroxy-5-phenylmethoxycyclohexyl] 4-methylbenzenesulfonate
CID 15428198
1-[3-[(4-methylphenyl)methoxy]azetidin-1-yl]-2-phenylsulfanylethanone
CID 53034628
(1S,2S,4R)-2-fluoro-4-phenylmethoxycyclopentan-1-ol
CID 67957108

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(3-phenylmethoxycyclobutyl)oxysulfanylbenzene?
The IUPAC name of 1-methyl-4-(3-phenylmethoxycyclobutyl)oxysulfanylbenzene (CID 163256159) is 1-methyl-4-(3-phenylmethoxycyclobutyl)oxysulfanylbenzene.
What is the SMILES notation for 1-methyl-4-(3-phenylmethoxycyclobutyl)oxysulfanylbenzene?
The canonical SMILES for 1-methyl-4-(3-phenylmethoxycyclobutyl)oxysulfanylbenzene is Cc1ccc(SOC2CC(OCc3ccccc3)C2)cc1.
What is the InChIKey of 1-methyl-4-(3-phenylmethoxycyclobutyl)oxysulfanylbenzene?
The InChIKey is PVJJTXSAPHKCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2S/c1-14-7-9-18(10-8-14)21-20-17-11-16(12-17)19-13-15-5-3-2-4-6-15/h2-10,16-17H,11-13H2,1H3.
What are the key properties of 1-methyl-4-(3-phenylmethoxycyclobutyl)oxysulfanylbenzene?
1-methyl-4-(3-phenylmethoxycyclobutyl)oxysulfanylbenzene has a molecular weight of 300.42 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(3-phenylmethoxycyclobutyl)oxysulfanylbenzene is sourced from PubChem (CID 163256159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).