[4-[10-(5-octylsulfanyl-1,3,4-oxadiazol-2-yl)decoxy]phenyl]methanol

C27H44N2O3S — CID 139225506

IUPAC[4-[10-(5-octylsulfanyl-1,3,4-oxadiazol-2-yl)decoxy]phenyl]methanol
SMILESCCCCCCCCSc1nnc(CCCCCCCCCCOc2ccc(CO)cc2)o1
InChIInChI=1S/C27H44N2O3S/c1-2-3-4-5-12-15-22-33-27-29-28-26(32-27)16-13-10-8-6-7-9-11-14-21-31-25-19-17-24(23-30)18-20-25/h17-20,30H,2-16,21-23H2,1H3
InChIKeyYXVULHCNWPRMFZ-UHFFFAOYSA-N
MW476.73 g/mol
LogP7.76
Rot. Bonds21

About [4-[10-(5-octylsulfanyl-1,3,4-oxadiazol-2-yl)decoxy]phenyl]methanol

[4-[10-(5-octylsulfanyl-1,3,4-oxadiazol-2-yl)decoxy]phenyl]methanol (PubChem CID 139225506) has the molecular formula C27H44N2O3S and a molecular weight of 476.73 g/mol. Its IUPAC name is [4-[10-(5-octylsulfanyl-1,3,4-oxadiazol-2-yl)decoxy]phenyl]methanol.

Molecular Properties

Compound Name[4-[10-(5-octylsulfanyl-1,3,4-oxadiazol-2-yl)decoxy]phenyl]methanol
PubChem CID139225506
Molecular FormulaC27H44N2O3S
Molecular Weight476.73 g/mol
Exact Mass476.31
IUPAC Name[4-[10-(5-octylsulfanyl-1,3,4-oxadiazol-2-yl)decoxy]phenyl]methanol
SMILESCCCCCCCCSc1nnc(CCCCCCCCCCOc2ccc(CO)cc2)o1
InChIInChI=1S/C27H44N2O3S/c1-2-3-4-5-12-15-22-33-27-29-28-26(32-27)16-13-10-8-6-7-9-11-14-21-31-25-19-17-24(23-30)18-20-25/h17-20,30H,2-16,21-23H2,1H3
InChIKeyYXVULHCNWPRMFZ-UHFFFAOYSA-N
XLogP7.76
TPSA68.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.73
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-tetradecylsulfanyl-5-[10-[4-(3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decan-1-ylmethyl)phenoxy]decyl]-1,3,4-oxadiazole
CID 139225503
[4-(5-undecylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl] 4-decoxybenzoate
CID 100965806
1-hexoxy-4-pentylbenzene
CID 54277450
[4-[13-[4-(hydroxymethyl)phenoxy]tridecoxy]phenyl]methanol
CID 118229822
[4-[9-[4-(hydroxymethyl)phenoxy]nonoxy]phenyl]methanol
CID 102040147
2-[(4-ethenylphenyl)methylsulfanyl]-5-heptyl-1,3,4-oxadiazole
CID 71406063
1-nonoxy-4-propylbenzene
CID 118632119
5-(4-octoxyphenyl)-2-undecylsulfanylpyrimidine
CID 14401073
2-(4-hexadecoxyphenyl)-5-[4-[5-(4-hexadecoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 102166684
2-(4-decoxyphenyl)-5-[4-[5-(4-decoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazole
CID 3725956
1-dodecylsulfanyl-4-(4-pentoxyphenyl)benzene
CID 70387892
4-(4-heptylphenoxy)butan-1-amine
CID 164576429

Frequently Asked Questions

What is the IUPAC name of [4-[10-(5-octylsulfanyl-1,3,4-oxadiazol-2-yl)decoxy]phenyl]methanol?
The IUPAC name of [4-[10-(5-octylsulfanyl-1,3,4-oxadiazol-2-yl)decoxy]phenyl]methanol (CID 139225506) is [4-[10-(5-octylsulfanyl-1,3,4-oxadiazol-2-yl)decoxy]phenyl]methanol.
What is the SMILES notation for [4-[10-(5-octylsulfanyl-1,3,4-oxadiazol-2-yl)decoxy]phenyl]methanol?
The canonical SMILES for [4-[10-(5-octylsulfanyl-1,3,4-oxadiazol-2-yl)decoxy]phenyl]methanol is CCCCCCCCSc1nnc(CCCCCCCCCCOc2ccc(CO)cc2)o1.
What is the InChIKey of [4-[10-(5-octylsulfanyl-1,3,4-oxadiazol-2-yl)decoxy]phenyl]methanol?
The InChIKey is YXVULHCNWPRMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N2O3S/c1-2-3-4-5-12-15-22-33-27-29-28-26(32-27)16-13-10-8-6-7-9-11-14-21-31-25-19-17-24(23-30)18-20-25/h17-20,30H,2-16,21-23H2,1H3.
What are the key properties of [4-[10-(5-octylsulfanyl-1,3,4-oxadiazol-2-yl)decoxy]phenyl]methanol?
[4-[10-(5-octylsulfanyl-1,3,4-oxadiazol-2-yl)decoxy]phenyl]methanol has a molecular weight of 476.73 g/mol, XLogP of 7.76, 21 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[10-(5-octylsulfanyl-1,3,4-oxadiazol-2-yl)decoxy]phenyl]methanol is sourced from PubChem (CID 139225506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).