2-(2,3-dihydro-1,3-benzothiazol-2-yl)-4-(2-methylheptan-2-yl)phenol

C21H27NOS — CID 22715282

IUPAC2-(2,3-dihydro-1,3-benzothiazol-2-yl)-4-(2-methylheptan-2-yl)phenol
SMILESCCCCCC(C)(C)c1ccc(O)c(C2Nc3ccccc3S2)c1
InChIInChI=1S/C21H27NOS/c1-4-5-8-13-21(2,3)15-11-12-18(23)16(14-15)20-22-17-9-6-7-10-19(17)24-20/h6-7,9-12,14,20,22-23H,4-5,8,13H2,1-3H3
InChIKeyCLUVHOQHAKUDJF-UHFFFAOYSA-N
MW341.52 g/mol
LogP6.47
Rot. Bonds6

About 2-(2,3-dihydro-1,3-benzothiazol-2-yl)-4-(2-methylheptan-2-yl)phenol

2-(2,3-dihydro-1,3-benzothiazol-2-yl)-4-(2-methylheptan-2-yl)phenol (PubChem CID 22715282) has the molecular formula C21H27NOS and a molecular weight of 341.52 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,3-benzothiazol-2-yl)-4-(2-methylheptan-2-yl)phenol.

Molecular Properties

Compound Name2-(2,3-dihydro-1,3-benzothiazol-2-yl)-4-(2-methylheptan-2-yl)phenol
PubChem CID22715282
Molecular FormulaC21H27NOS
Molecular Weight341.52 g/mol
Exact Mass341.18
IUPAC Name2-(2,3-dihydro-1,3-benzothiazol-2-yl)-4-(2-methylheptan-2-yl)phenol
SMILESCCCCCC(C)(C)c1ccc(O)c(C2Nc3ccccc3S2)c1
InChIInChI=1S/C21H27NOS/c1-4-5-8-13-21(2,3)15-11-12-18(23)16(14-15)20-22-17-9-6-7-10-19(17)24-20/h6-7,9-12,14,20,22-23H,4-5,8,13H2,1-3H3
InChIKeyCLUVHOQHAKUDJF-UHFFFAOYSA-N
XLogP6.47
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.52
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,5-bis(2-methylheptan-2-yl)phenol
CID 87703895
bis(2-[2-hydroxy-5-(2-methylheptan-2-yl)phenyl]sulfanyl-4-(2-methylheptan-2-yl)phenol);nickel
CID 87330010
2-(2-methylheptan-2-yl)-4-(2-phenylpropan-2-yl)phenol
CID 54404925
2-[2-hydroxy-5-(2-methylheptan-2-yl)phenyl]sulfanyl-4-(2-methylheptan-2-yl)phenol;nickel(2+);diphenoxide
CID 173450828
5-(2-methyloctan-2-yl)-2-naphthalen-1-ylphenol
CID 70513024
2-[(1R,3R)-3-hydroxycyclohexyl]-5-(2-methylnonan-2-yl)phenol
CID 12788232
2-[(1R,3S)-3-hydroxycyclohexyl]-5-(2-methyldodecan-2-yl)phenol
CID 12788261
2-[(1S,3R)-3-hydroxycyclohexyl]-5-(2-methylundecan-2-yl)phenol
CID 23846555
2-tert-butyl-4-[3-(3-tert-butyl-4-hydroxyphenyl)octan-3-yl]phenol
CID 139824967
1-(2-methylheptan-2-yl)-10H-phenothiazine
CID 54452151
2-[(1R,2S,5R)-5-hydroxy-2-methylcyclohexyl]-5-(2-methyloctan-2-yl)phenol
CID 12788220
4-[5-(2-methyloctan-2-yl)-2-phenylphenyl]phenol
CID 174529240

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,3-benzothiazol-2-yl)-4-(2-methylheptan-2-yl)phenol?
The IUPAC name of 2-(2,3-dihydro-1,3-benzothiazol-2-yl)-4-(2-methylheptan-2-yl)phenol (CID 22715282) is 2-(2,3-dihydro-1,3-benzothiazol-2-yl)-4-(2-methylheptan-2-yl)phenol.
What is the SMILES notation for 2-(2,3-dihydro-1,3-benzothiazol-2-yl)-4-(2-methylheptan-2-yl)phenol?
The canonical SMILES for 2-(2,3-dihydro-1,3-benzothiazol-2-yl)-4-(2-methylheptan-2-yl)phenol is CCCCCC(C)(C)c1ccc(O)c(C2Nc3ccccc3S2)c1.
What is the InChIKey of 2-(2,3-dihydro-1,3-benzothiazol-2-yl)-4-(2-methylheptan-2-yl)phenol?
The InChIKey is CLUVHOQHAKUDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NOS/c1-4-5-8-13-21(2,3)15-11-12-18(23)16(14-15)20-22-17-9-6-7-10-19(17)24-20/h6-7,9-12,14,20,22-23H,4-5,8,13H2,1-3H3.
What are the key properties of 2-(2,3-dihydro-1,3-benzothiazol-2-yl)-4-(2-methylheptan-2-yl)phenol?
2-(2,3-dihydro-1,3-benzothiazol-2-yl)-4-(2-methylheptan-2-yl)phenol has a molecular weight of 341.52 g/mol, XLogP of 6.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,3-benzothiazol-2-yl)-4-(2-methylheptan-2-yl)phenol is sourced from PubChem (CID 22715282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).