4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethanol

C9H12OS — CID 6624838

IUPAC4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethanol
SMILESOCc1cc2c(s1)CCCC2
InChIInChI=1S/C9H12OS/c10-6-8-5-7-3-1-2-4-9(7)11-8/h5,10H,1-4,6H2
InChIKeyIVGGIPRWOPTYOJ-UHFFFAOYSA-N
MW168.26 g/mol
LogP2.12
Rot. Bonds1

About 4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethanol

4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethanol (PubChem CID 6624838) has the molecular formula C9H12OS and a molecular weight of 168.26 g/mol. Its IUPAC name is 4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethanol.

Molecular Properties

Compound Name4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethanol
PubChem CID6624838
Molecular FormulaC9H12OS
Molecular Weight168.26 g/mol
Exact Mass168.06
IUPAC Name4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethanol
SMILESOCc1cc2c(s1)CCCC2
InChIInChI=1S/C9H12OS/c10-6-8-5-7-3-1-2-4-9(7)11-8/h5,10H,1-4,6H2
InChIKeyIVGGIPRWOPTYOJ-UHFFFAOYSA-N
XLogP2.12
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethanol?
The IUPAC name of 4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethanol (CID 6624838) is 4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethanol.
What is the SMILES notation for 4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethanol?
The canonical SMILES for 4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethanol is OCc1cc2c(s1)CCCC2.
What is the InChIKey of 4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethanol?
The InChIKey is IVGGIPRWOPTYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12OS/c10-6-8-5-7-3-1-2-4-9(7)11-8/h5,10H,1-4,6H2.
What are the key properties of 4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethanol?
4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethanol has a molecular weight of 168.26 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrahydro-1-benzothiophen-2-ylmethanol is sourced from PubChem (CID 6624838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).