(4-tert-butylthiadiazol-5-yl)-(cyclohexen-1-yl)methanol

C13H20N2OS — CID 106657926

IUPAC(4-tert-butylthiadiazol-5-yl)-(cyclohexen-1-yl)methanol
SMILESCC(C)(C)c1nnsc1C(O)C1=CCCCC1
InChIInChI=1S/C13H20N2OS/c1-13(2,3)12-11(17-15-14-12)10(16)9-7-5-4-6-8-9/h7,10,16H,4-6,8H2,1-3H3
InChIKeyORVHQITWXMFQPJ-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.37
Rot. Bonds2

About (4-tert-butylthiadiazol-5-yl)-(cyclohexen-1-yl)methanol

(4-tert-butylthiadiazol-5-yl)-(cyclohexen-1-yl)methanol (PubChem CID 106657926) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is (4-tert-butylthiadiazol-5-yl)-(cyclohexen-1-yl)methanol.

Molecular Properties

Compound Name(4-tert-butylthiadiazol-5-yl)-(cyclohexen-1-yl)methanol
PubChem CID106657926
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name(4-tert-butylthiadiazol-5-yl)-(cyclohexen-1-yl)methanol
SMILESCC(C)(C)c1nnsc1C(O)C1=CCCCC1
InChIInChI=1S/C13H20N2OS/c1-13(2,3)12-11(17-15-14-12)10(16)9-7-5-4-6-8-9/h7,10,16H,4-6,8H2,1-3H3
InChIKeyORVHQITWXMFQPJ-UHFFFAOYSA-N
XLogP3.37
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cyclohexen-1-yl-(4-propylthiadiazol-5-yl)methanol
CID 106657927
(3-tert-butyl-1-methylpyrazol-4-yl)-(cyclohexen-1-yl)methanol
CID 106651526
cyclohexen-1-yl(cyclopenten-1-yl)methanol
CID 19798316
2-amino-1-(cyclohexen-1-yl)-2-methylpropan-1-ol
CID 130589356
cyclohexen-1-ylmethanediol
CID 21392290
cyclohexen-1-yl-(4-ethylthiadiazol-5-yl)methanamine
CID 106657215
(3-bromothiophen-2-yl)-(cyclohexen-1-yl)methanol
CID 63796459
(4-tert-butylthiadiazol-5-yl)-(4-chloro-2-fluorophenyl)methanol
CID 105119916
methyl 5-[(4-tert-butylthiadiazol-5-yl)-hydroxymethyl]furan-2-carboxylate
CID 106947035
1-[(3R,4R)-4-(cyclohexen-1-yl)-2,2,5,5-tetramethylhexan-3-yl]cyclohexene
CID 11141195
1-[(1S,2R)-1-tert-butyl-2-(cyclohexen-1-yl)-3,3-dimethylbutyl]cyclohexene
CID 6432601
cyclohexen-1-yl(1,3-thiazol-5-yl)methanol
CID 106651555

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylthiadiazol-5-yl)-(cyclohexen-1-yl)methanol?
The IUPAC name of (4-tert-butylthiadiazol-5-yl)-(cyclohexen-1-yl)methanol (CID 106657926) is (4-tert-butylthiadiazol-5-yl)-(cyclohexen-1-yl)methanol.
What is the SMILES notation for (4-tert-butylthiadiazol-5-yl)-(cyclohexen-1-yl)methanol?
The canonical SMILES for (4-tert-butylthiadiazol-5-yl)-(cyclohexen-1-yl)methanol is CC(C)(C)c1nnsc1C(O)C1=CCCCC1.
What is the InChIKey of (4-tert-butylthiadiazol-5-yl)-(cyclohexen-1-yl)methanol?
The InChIKey is ORVHQITWXMFQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-13(2,3)12-11(17-15-14-12)10(16)9-7-5-4-6-8-9/h7,10,16H,4-6,8H2,1-3H3.
What are the key properties of (4-tert-butylthiadiazol-5-yl)-(cyclohexen-1-yl)methanol?
(4-tert-butylthiadiazol-5-yl)-(cyclohexen-1-yl)methanol has a molecular weight of 252.38 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylthiadiazol-5-yl)-(cyclohexen-1-yl)methanol is sourced from PubChem (CID 106657926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).