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

C11H17NOS2 — CID 65131458

IUPAC2-(propan-2-ylsulfanylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol
SMILESCC(C)SCc1nc2c(s1)CCCC2O
InChIInChI=1S/C11H17NOS2/c1-7(2)14-6-10-12-11-8(13)4-3-5-9(11)15-10/h7-8,13H,3-6H2,1-2H3
InChIKeyWCEXIXILVXPKDR-UHFFFAOYSA-N
MW243.40 g/mol
LogP3.15
Rot. Bonds3

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

2-(propan-2-ylsulfanylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol (PubChem CID 65131458) has the molecular formula C11H17NOS2 and a molecular weight of 243.40 g/mol. Its IUPAC name is 2-(propan-2-ylsulfanylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol.

Molecular Properties

Compound Name2-(propan-2-ylsulfanylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol
PubChem CID65131458
Molecular FormulaC11H17NOS2
Molecular Weight243.40 g/mol
Exact Mass243.08
IUPAC Name2-(propan-2-ylsulfanylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol
SMILESCC(C)SCc1nc2c(s1)CCCC2O
InChIInChI=1S/C11H17NOS2/c1-7(2)14-6-10-12-11-8(13)4-3-5-9(11)15-10/h7-8,13H,3-6H2,1-2H3
InChIKeyWCEXIXILVXPKDR-UHFFFAOYSA-N
XLogP3.15
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.40
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(propan-2-ylsulfanylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol?
The IUPAC name of 2-(propan-2-ylsulfanylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol (CID 65131458) is 2-(propan-2-ylsulfanylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol.
What is the SMILES notation for 2-(propan-2-ylsulfanylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol?
The canonical SMILES for 2-(propan-2-ylsulfanylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol is CC(C)SCc1nc2c(s1)CCCC2O.
What is the InChIKey of 2-(propan-2-ylsulfanylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol?
The InChIKey is WCEXIXILVXPKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NOS2/c1-7(2)14-6-10-12-11-8(13)4-3-5-9(11)15-10/h7-8,13H,3-6H2,1-2H3.
What are the key properties of 2-(propan-2-ylsulfanylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol?
2-(propan-2-ylsulfanylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol has a molecular weight of 243.40 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propan-2-ylsulfanylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-4-ol is sourced from PubChem (CID 65131458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).