2-(3-methylbutyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol

C12H19NOS — CID 62089197

IUPAC2-(3-methylbutyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol
SMILESCC(C)CCc1nc2c(s1)C(O)CCC2
InChIInChI=1S/C12H19NOS/c1-8(2)6-7-11-13-9-4-3-5-10(14)12(9)15-11/h8,10,14H,3-7H2,1-2H3
InChIKeyYJAVYTGGGWPTST-UHFFFAOYSA-N
MW225.36 g/mol
LogP3.10
Rot. Bonds3

About 2-(3-methylbutyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol

2-(3-methylbutyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol (PubChem CID 62089197) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is 2-(3-methylbutyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol.

Molecular Properties

Compound Name2-(3-methylbutyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol
PubChem CID62089197
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name2-(3-methylbutyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol
SMILESCC(C)CCc1nc2c(s1)C(O)CCC2
InChIInChI=1S/C12H19NOS/c1-8(2)6-7-11-13-9-4-3-5-10(14)12(9)15-11/h8,10,14H,3-7H2,1-2H3
InChIKeyYJAVYTGGGWPTST-UHFFFAOYSA-N
XLogP3.10
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol?
The IUPAC name of 2-(3-methylbutyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol (CID 62089197) is 2-(3-methylbutyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol.
What is the SMILES notation for 2-(3-methylbutyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol?
The canonical SMILES for 2-(3-methylbutyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol is CC(C)CCc1nc2c(s1)C(O)CCC2.
What is the InChIKey of 2-(3-methylbutyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol?
The InChIKey is YJAVYTGGGWPTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c1-8(2)6-7-11-13-9-4-3-5-10(14)12(9)15-11/h8,10,14H,3-7H2,1-2H3.
What are the key properties of 2-(3-methylbutyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol?
2-(3-methylbutyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol has a molecular weight of 225.36 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-ol is sourced from PubChem (CID 62089197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).