4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-ol

C14H18N2O2S — CID 79192141

IUPAC4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-ol
SMILESCc1ccc(SCc2noc(CCCCO)n2)cc1
InChIInChI=1S/C14H18N2O2S/c1-11-5-7-12(8-6-11)19-10-13-15-14(18-16-13)4-2-3-9-17/h5-8,17H,2-4,9-10H2,1H3
InChIKeyDTCHPISZIHPWOW-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.99
Rot. Bonds7

About 4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-ol

4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-ol (PubChem CID 79192141) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-ol.

Molecular Properties

Compound Name4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-ol
PubChem CID79192141
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-ol
SMILESCc1ccc(SCc2noc(CCCCO)n2)cc1
InChIInChI=1S/C14H18N2O2S/c1-11-5-7-12(8-6-11)19-10-13-15-14(18-16-13)4-2-3-9-17/h5-8,17H,2-4,9-10H2,1H3
InChIKeyDTCHPISZIHPWOW-UHFFFAOYSA-N
XLogP2.99
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(3-chloropropyl)-3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 66063970
1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 66063975
6-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]hexan-1-amine
CID 66039208
3-methyl-4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106525746
N-ethyl-1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 66066337
5-(3-chloropropyl)-3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 66110794
2-methoxy-N-[[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 66066618
3-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-propan-2-ylpropan-1-amine
CID 66072592
3,5-bis[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 20566315
5-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 82845642
2-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine
CID 66039933
4-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-2-amine
CID 66070111

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-ol?
The IUPAC name of 4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-ol (CID 79192141) is 4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-ol.
What is the SMILES notation for 4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-ol?
The canonical SMILES for 4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-ol is Cc1ccc(SCc2noc(CCCCO)n2)cc1.
What is the InChIKey of 4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-ol?
The InChIKey is DTCHPISZIHPWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-11-5-7-12(8-6-11)19-10-13-15-14(18-16-13)4-2-3-9-17/h5-8,17H,2-4,9-10H2,1H3.
What are the key properties of 4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-ol?
4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-ol has a molecular weight of 278.38 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-ol is sourced from PubChem (CID 79192141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).