[5-(3-phenylpropoxy)-1,3,4-thiadiazol-2-yl]methanol

C12H14N2O2S — CID 80619347

IUPAC[5-(3-phenylpropoxy)-1,3,4-thiadiazol-2-yl]methanol
SMILESOCc1nnc(OCCCc2ccccc2)s1
InChIInChI=1S/C12H14N2O2S/c15-9-11-13-14-12(17-11)16-8-4-7-10-5-2-1-3-6-10/h1-3,5-6,15H,4,7-9H2
InChIKeyUITJSOQFERICKE-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.04
Rot. Bonds6

About [5-(3-phenylpropoxy)-1,3,4-thiadiazol-2-yl]methanol

[5-(3-phenylpropoxy)-1,3,4-thiadiazol-2-yl]methanol (PubChem CID 80619347) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is [5-(3-phenylpropoxy)-1,3,4-thiadiazol-2-yl]methanol.

Molecular Properties

Compound Name[5-(3-phenylpropoxy)-1,3,4-thiadiazol-2-yl]methanol
PubChem CID80619347
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name[5-(3-phenylpropoxy)-1,3,4-thiadiazol-2-yl]methanol
SMILESOCc1nnc(OCCCc2ccccc2)s1
InChIInChI=1S/C12H14N2O2S/c15-9-11-13-14-12(17-11)16-8-4-7-10-5-2-1-3-6-10/h1-3,5-6,15H,4,7-9H2
InChIKeyUITJSOQFERICKE-UHFFFAOYSA-N
XLogP2.04
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.04
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

2-methyl-N-[[5-(3-pyridin-4-ylpropoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
CID 80623770
N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 17320541
[5-[3-(methoxymethyl)phenoxy]-1,3,4-thiadiazol-2-yl]methanol
CID 80618706
[3-bromo-4-(3-phenylpropoxy)phenyl]methanol
CID 63051637
[5-methoxy-4-(3-phenylpropoxy)-2-pyridinyl]methanol
CID 21221229
benzylethoxysilane
CID 66773279
[2,4-bis(3-phenylpropoxy)phenyl]methanol
CID 54794890
[5-(4-phenylbutoxy)-2-pyridinyl]methanol
CID 114333938
4-phenylbutylbenzene
CID 141301927
bis(3-phenylpropyl) hexanedioate
CID 59854363
[5-chloro-2-(3-phenylpropoxy)phenyl]methanol
CID 43324882
3-(3-phenylpropoxy)-4,5-dihydro-1,2-thiazole
CID 174637746

Frequently Asked Questions

What is the IUPAC name of [5-(3-phenylpropoxy)-1,3,4-thiadiazol-2-yl]methanol?
The IUPAC name of [5-(3-phenylpropoxy)-1,3,4-thiadiazol-2-yl]methanol (CID 80619347) is [5-(3-phenylpropoxy)-1,3,4-thiadiazol-2-yl]methanol.
What is the SMILES notation for [5-(3-phenylpropoxy)-1,3,4-thiadiazol-2-yl]methanol?
The canonical SMILES for [5-(3-phenylpropoxy)-1,3,4-thiadiazol-2-yl]methanol is OCc1nnc(OCCCc2ccccc2)s1.
What is the InChIKey of [5-(3-phenylpropoxy)-1,3,4-thiadiazol-2-yl]methanol?
The InChIKey is UITJSOQFERICKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c15-9-11-13-14-12(17-11)16-8-4-7-10-5-2-1-3-6-10/h1-3,5-6,15H,4,7-9H2.
What are the key properties of [5-(3-phenylpropoxy)-1,3,4-thiadiazol-2-yl]methanol?
[5-(3-phenylpropoxy)-1,3,4-thiadiazol-2-yl]methanol has a molecular weight of 250.32 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-phenylpropoxy)-1,3,4-thiadiazol-2-yl]methanol is sourced from PubChem (CID 80619347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).