ethane;1-[[4-[[4-[(1-hydroxycyclobutyl)methoxy]phenyl]disulfanyl]phenoxy]methyl]cyclobutan-1-ol

C24H32O4S2 — CID 171804959

IUPACethane;1-[[4-[[4-[(1-hydroxycyclobutyl)methoxy]phenyl]disulfanyl]phenoxy]methyl]cyclobutan-1-ol
SMILESCC.OC1(COc2ccc(SSc3ccc(OCC4(O)CCC4)cc3)cc2)CCC1
InChIInChI=1S/C22H26O4S2.C2H6/c23-21(11-1-12-21)15-25-17-3-7-19(8-4-17)27-28-20-9-5-18(6-10-20)26-16-22(24)13-2-14-22;1-2/h3-10,23-24H,1-2,11-16H2;1-2H3
InChIKeyOAQVWCBVFRPNLM-UHFFFAOYSA-N
MW448.65 g/mol
LogP6.10
Rot. Bonds9

About ethane;1-[[4-[[4-[(1-hydroxycyclobutyl)methoxy]phenyl]disulfanyl]phenoxy]methyl]cyclobutan-1-ol

ethane;1-[[4-[[4-[(1-hydroxycyclobutyl)methoxy]phenyl]disulfanyl]phenoxy]methyl]cyclobutan-1-ol (PubChem CID 171804959) has the molecular formula C24H32O4S2 and a molecular weight of 448.65 g/mol. Its IUPAC name is ethane;1-[[4-[[4-[(1-hydroxycyclobutyl)methoxy]phenyl]disulfanyl]phenoxy]methyl]cyclobutan-1-ol.

Molecular Properties

Compound Nameethane;1-[[4-[[4-[(1-hydroxycyclobutyl)methoxy]phenyl]disulfanyl]phenoxy]methyl]cyclobutan-1-ol
PubChem CID171804959
Molecular FormulaC24H32O4S2
Molecular Weight448.65 g/mol
Exact Mass448.17
IUPAC Nameethane;1-[[4-[[4-[(1-hydroxycyclobutyl)methoxy]phenyl]disulfanyl]phenoxy]methyl]cyclobutan-1-ol
SMILESCC.OC1(COc2ccc(SSc3ccc(OCC4(O)CCC4)cc3)cc2)CCC1
InChIInChI=1S/C22H26O4S2.C2H6/c23-21(11-1-12-21)15-25-17-3-7-19(8-4-17)27-28-20-9-5-18(6-10-20)26-16-22(24)13-2-14-22;1-2/h3-10,23-24H,1-2,11-16H2;1-2H3
InChIKeyOAQVWCBVFRPNLM-UHFFFAOYSA-N
XLogP6.10
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.65
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethane;1-[[4-[[4-[(1-hydroxycyclobutyl)methoxy]phenyl]disulfanyl]phenoxy]methyl]cyclobutan-1-ol with MolForge

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Related Compounds

1-[[4-(2,2,2-trifluoroethoxy)phenoxy]methyl]cyclobutan-1-ol
CID 167932975
4-[(1-hydroxycyclopentyl)methoxy]benzaldehyde
CID 65210804
1-[(4-phenylphenoxy)methyl]cyclopentan-1-ol
CID 65212692
1-[[4-[(1R)-1-aminoethyl]phenoxy]methyl]cyclohexan-1-ol
CID 79004891
4-[(1-hydroxycyclohexyl)methoxy]benzonitrile
CID 65213795
1-[[1-(bromomethyl)cyclopentyl]methoxy]-4-methylsulfanylbenzene
CID 65001091
4-[(1-hydroxycyclopentyl)methoxy]benzamide
CID 65212408
1-[[4-[(2-methylpropylamino)methyl]phenoxy]methyl]cyclohexan-1-ol
CID 65208708
1-[[4-[2-(methylamino)propyl]phenoxy]methyl]cyclopentan-1-ol
CID 115494643
1-[[4-(3-hydroxybutyl)phenoxy]methyl]cyclohexan-1-ol
CID 65213368
1-(naphthalen-2-yloxymethyl)cyclohexan-1-ol
CID 65213943
1-[(3-methyl-4-propan-2-ylphenoxy)methyl]cyclopentan-1-ol
CID 65212688

Frequently Asked Questions

What is the IUPAC name of ethane;1-[[4-[[4-[(1-hydroxycyclobutyl)methoxy]phenyl]disulfanyl]phenoxy]methyl]cyclobutan-1-ol?
The IUPAC name of ethane;1-[[4-[[4-[(1-hydroxycyclobutyl)methoxy]phenyl]disulfanyl]phenoxy]methyl]cyclobutan-1-ol (CID 171804959) is ethane;1-[[4-[[4-[(1-hydroxycyclobutyl)methoxy]phenyl]disulfanyl]phenoxy]methyl]cyclobutan-1-ol.
What is the SMILES notation for ethane;1-[[4-[[4-[(1-hydroxycyclobutyl)methoxy]phenyl]disulfanyl]phenoxy]methyl]cyclobutan-1-ol?
The canonical SMILES for ethane;1-[[4-[[4-[(1-hydroxycyclobutyl)methoxy]phenyl]disulfanyl]phenoxy]methyl]cyclobutan-1-ol is CC.OC1(COc2ccc(SSc3ccc(OCC4(O)CCC4)cc3)cc2)CCC1.
What is the InChIKey of ethane;1-[[4-[[4-[(1-hydroxycyclobutyl)methoxy]phenyl]disulfanyl]phenoxy]methyl]cyclobutan-1-ol?
The InChIKey is OAQVWCBVFRPNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O4S2.C2H6/c23-21(11-1-12-21)15-25-17-3-7-19(8-4-17)27-28-20-9-5-18(6-10-20)26-16-22(24)13-2-14-22;1-2/h3-10,23-24H,1-2,11-16H2;1-2H3.
What are the key properties of ethane;1-[[4-[[4-[(1-hydroxycyclobutyl)methoxy]phenyl]disulfanyl]phenoxy]methyl]cyclobutan-1-ol?
ethane;1-[[4-[[4-[(1-hydroxycyclobutyl)methoxy]phenyl]disulfanyl]phenoxy]methyl]cyclobutan-1-ol has a molecular weight of 448.65 g/mol, XLogP of 6.10, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[[4-[[4-[(1-hydroxycyclobutyl)methoxy]phenyl]disulfanyl]phenoxy]methyl]cyclobutan-1-ol is sourced from PubChem (CID 171804959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).