6-tert-butyl-2,3-dihydro-1-benzothiophen-5-ol

C12H16OS — CID 14820511

IUPAC6-tert-butyl-2,3-dihydro-1-benzothiophen-5-ol
SMILESCC(C)(C)c1cc2c(cc1O)CCS2
InChIInChI=1S/C12H16OS/c1-12(2,3)9-7-11-8(4-5-14-11)6-10(9)13/h6-7,13H,4-5H2,1-3H3
InChIKeyYFPFYJATKVUQGR-UHFFFAOYSA-N
MW208.33 g/mol
LogP3.34
Rot. Bonds

About 6-tert-butyl-2,3-dihydro-1-benzothiophen-5-ol

6-tert-butyl-2,3-dihydro-1-benzothiophen-5-ol (PubChem CID 14820511) has the molecular formula C12H16OS and a molecular weight of 208.33 g/mol. Its IUPAC name is 6-tert-butyl-2,3-dihydro-1-benzothiophen-5-ol.

Molecular Properties

Compound Name6-tert-butyl-2,3-dihydro-1-benzothiophen-5-ol
PubChem CID14820511
Molecular FormulaC12H16OS
Molecular Weight208.33 g/mol
Exact Mass208.09
IUPAC Name6-tert-butyl-2,3-dihydro-1-benzothiophen-5-ol
SMILESCC(C)(C)c1cc2c(cc1O)CCS2
InChIInChI=1S/C12H16OS/c1-12(2,3)9-7-11-8(4-5-14-11)6-10(9)13/h6-7,13H,4-5H2,1-3H3
InChIKeyYFPFYJATKVUQGR-UHFFFAOYSA-N
XLogP3.34
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2,3-dihydro-1-benzothiophen-5-ol?
The IUPAC name of 6-tert-butyl-2,3-dihydro-1-benzothiophen-5-ol (CID 14820511) is 6-tert-butyl-2,3-dihydro-1-benzothiophen-5-ol.
What is the SMILES notation for 6-tert-butyl-2,3-dihydro-1-benzothiophen-5-ol?
The canonical SMILES for 6-tert-butyl-2,3-dihydro-1-benzothiophen-5-ol is CC(C)(C)c1cc2c(cc1O)CCS2.
What is the InChIKey of 6-tert-butyl-2,3-dihydro-1-benzothiophen-5-ol?
The InChIKey is YFPFYJATKVUQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16OS/c1-12(2,3)9-7-11-8(4-5-14-11)6-10(9)13/h6-7,13H,4-5H2,1-3H3.
What are the key properties of 6-tert-butyl-2,3-dihydro-1-benzothiophen-5-ol?
6-tert-butyl-2,3-dihydro-1-benzothiophen-5-ol has a molecular weight of 208.33 g/mol, XLogP of 3.34, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2,3-dihydro-1-benzothiophen-5-ol is sourced from PubChem (CID 14820511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).