5-[10-[4-(hydroxymethyl)phenoxy]decyl]-3H-1,3,4-oxadiazole-2-thione

C19H28N2O3S — CID 139225495

IUPAC5-[10-[4-(hydroxymethyl)phenoxy]decyl]-3H-1,3,4-oxadiazole-2-thione
SMILESOCc1ccc(OCCCCCCCCCCc2n[nH]c(=S)o2)cc1
InChIInChI=1S/C19H28N2O3S/c22-15-16-10-12-17(13-11-16)23-14-8-6-4-2-1-3-5-7-9-18-20-21-19(25)24-18/h10-13,22H,1-9,14-15H2,(H,21,25)
InChIKeySWACAGCIKIMRLZ-UHFFFAOYSA-N
MW364.51 g/mol
LogP4.97
Rot. Bonds13

About 5-[10-[4-(hydroxymethyl)phenoxy]decyl]-3H-1,3,4-oxadiazole-2-thione

5-[10-[4-(hydroxymethyl)phenoxy]decyl]-3H-1,3,4-oxadiazole-2-thione (PubChem CID 139225495) has the molecular formula C19H28N2O3S and a molecular weight of 364.51 g/mol. Its IUPAC name is 5-[10-[4-(hydroxymethyl)phenoxy]decyl]-3H-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[10-[4-(hydroxymethyl)phenoxy]decyl]-3H-1,3,4-oxadiazole-2-thione
PubChem CID139225495
Molecular FormulaC19H28N2O3S
Molecular Weight364.51 g/mol
Exact Mass364.18
IUPAC Name5-[10-[4-(hydroxymethyl)phenoxy]decyl]-3H-1,3,4-oxadiazole-2-thione
SMILESOCc1ccc(OCCCCCCCCCCc2n[nH]c(=S)o2)cc1
InChIInChI=1S/C19H28N2O3S/c22-15-16-10-12-17(13-11-16)23-14-8-6-4-2-1-3-5-7-9-18-20-21-19(25)24-18/h10-13,22H,1-9,14-15H2,(H,21,25)
InChIKeySWACAGCIKIMRLZ-UHFFFAOYSA-N
XLogP4.97
TPSA71.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[13-[4-(hydroxymethyl)phenoxy]tridecoxy]phenyl]methanol
CID 118229822
[4-[9-[4-(hydroxymethyl)phenoxy]nonoxy]phenyl]methanol
CID 102040147
[4-[10-(5-octylsulfanyl-1,3,4-oxadiazol-2-yl)decoxy]phenyl]methanol
CID 139225506
[4-(3-aminopropoxy)phenyl]methanol;hydrochloride
CID 118916202
[4-[2-[4-(2-aminoethyl)phenoxy]ethoxy]phenyl]methanol
CID 61229719
[4-(fluoromethoxy)phenyl]methanol
CID 54255227
4-[5-(4-hydroxyphenoxy)pentoxy]phenol
CID 20548963
4-(7-trimethylsilylheptoxy)phenol
CID 169298048
[4-[[4-(9-chlorononoxy)phenyl]methylperoxy]phenyl]methanol
CID 177328323
1-hexoxy-4-pentylbenzene
CID 54277450
5-[2-(dimethylamino)ethyl]-3H-1,3,4-oxadiazole-2-thione
CID 71337557
2-[4-[7-[4-(2-aminoethyl)phenoxy]heptoxy]phenyl]ethanamine
CID 138454042

Frequently Asked Questions

What is the IUPAC name of 5-[10-[4-(hydroxymethyl)phenoxy]decyl]-3H-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[10-[4-(hydroxymethyl)phenoxy]decyl]-3H-1,3,4-oxadiazole-2-thione (CID 139225495) is 5-[10-[4-(hydroxymethyl)phenoxy]decyl]-3H-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[10-[4-(hydroxymethyl)phenoxy]decyl]-3H-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[10-[4-(hydroxymethyl)phenoxy]decyl]-3H-1,3,4-oxadiazole-2-thione is OCc1ccc(OCCCCCCCCCCc2n[nH]c(=S)o2)cc1.
What is the InChIKey of 5-[10-[4-(hydroxymethyl)phenoxy]decyl]-3H-1,3,4-oxadiazole-2-thione?
The InChIKey is SWACAGCIKIMRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3S/c22-15-16-10-12-17(13-11-16)23-14-8-6-4-2-1-3-5-7-9-18-20-21-19(25)24-18/h10-13,22H,1-9,14-15H2,(H,21,25).
What are the key properties of 5-[10-[4-(hydroxymethyl)phenoxy]decyl]-3H-1,3,4-oxadiazole-2-thione?
5-[10-[4-(hydroxymethyl)phenoxy]decyl]-3H-1,3,4-oxadiazole-2-thione has a molecular weight of 364.51 g/mol, XLogP of 4.97, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[10-[4-(hydroxymethyl)phenoxy]decyl]-3H-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 139225495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).