2-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-ol

C11H16OS — CID 89057608

IUPAC2-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-ol
SMILESCC(C)c1cc2c(s1)CCCC2O
InChIInChI=1S/C11H16OS/c1-7(2)11-6-8-9(12)4-3-5-10(8)13-11/h6-7,9,12H,3-5H2,1-2H3
InChIKeyJSDORXBOKNOOFW-UHFFFAOYSA-N
MW196.32 g/mol
LogP3.24
Rot. Bonds1

About 2-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-ol

2-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-ol (PubChem CID 89057608) has the molecular formula C11H16OS and a molecular weight of 196.32 g/mol. Its IUPAC name is 2-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-ol.

Molecular Properties

Compound Name2-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-ol
PubChem CID89057608
Molecular FormulaC11H16OS
Molecular Weight196.32 g/mol
Exact Mass196.09
IUPAC Name2-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-ol
SMILESCC(C)c1cc2c(s1)CCCC2O
InChIInChI=1S/C11H16OS/c1-7(2)11-6-8-9(12)4-3-5-10(8)13-11/h6-7,9,12H,3-5H2,1-2H3
InChIKeyJSDORXBOKNOOFW-UHFFFAOYSA-N
XLogP3.24
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.32
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-ol?
The IUPAC name of 2-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-ol (CID 89057608) is 2-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-ol.
What is the SMILES notation for 2-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-ol?
The canonical SMILES for 2-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-ol is CC(C)c1cc2c(s1)CCCC2O.
What is the InChIKey of 2-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-ol?
The InChIKey is JSDORXBOKNOOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16OS/c1-7(2)11-6-8-9(12)4-3-5-10(8)13-11/h6-7,9,12H,3-5H2,1-2H3.
What are the key properties of 2-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-ol?
2-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-ol has a molecular weight of 196.32 g/mol, XLogP of 3.24, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-4,5,6,7-tetrahydro-1-benzothiophen-4-ol is sourced from PubChem (CID 89057608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).