2,3,3a,4-tetrahydro-1-benzothiophen-3-ylmethanol

C9H12OS — CID 154131670

IUPAC2,3,3a,4-tetrahydro-1-benzothiophen-3-ylmethanol
SMILESOCC1CSC2=CC=CCC21
InChIInChI=1S/C9H12OS/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-2,4,7-8,10H,3,5-6H2
InChIKeyQMLSCRLWEXPGQC-UHFFFAOYSA-N
MW168.26 g/mol
LogP1.80
Rot. Bonds1

About 2,3,3a,4-tetrahydro-1-benzothiophen-3-ylmethanol

2,3,3a,4-tetrahydro-1-benzothiophen-3-ylmethanol (PubChem CID 154131670) has the molecular formula C9H12OS and a molecular weight of 168.26 g/mol. Its IUPAC name is 2,3,3a,4-tetrahydro-1-benzothiophen-3-ylmethanol.

Molecular Properties

Compound Name2,3,3a,4-tetrahydro-1-benzothiophen-3-ylmethanol
PubChem CID154131670
Molecular FormulaC9H12OS
Molecular Weight168.26 g/mol
Exact Mass168.06
IUPAC Name2,3,3a,4-tetrahydro-1-benzothiophen-3-ylmethanol
SMILESOCC1CSC2=CC=CCC21
InChIInChI=1S/C9H12OS/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-2,4,7-8,10H,3,5-6H2
InChIKeyQMLSCRLWEXPGQC-UHFFFAOYSA-N
XLogP1.80
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 ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4-tetrahydro-1-benzothiophen-3-ylmethanol?
The IUPAC name of 2,3,3a,4-tetrahydro-1-benzothiophen-3-ylmethanol (CID 154131670) is 2,3,3a,4-tetrahydro-1-benzothiophen-3-ylmethanol.
What is the SMILES notation for 2,3,3a,4-tetrahydro-1-benzothiophen-3-ylmethanol?
The canonical SMILES for 2,3,3a,4-tetrahydro-1-benzothiophen-3-ylmethanol is OCC1CSC2=CC=CCC21.
What is the InChIKey of 2,3,3a,4-tetrahydro-1-benzothiophen-3-ylmethanol?
The InChIKey is QMLSCRLWEXPGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12OS/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-2,4,7-8,10H,3,5-6H2.
What are the key properties of 2,3,3a,4-tetrahydro-1-benzothiophen-3-ylmethanol?
2,3,3a,4-tetrahydro-1-benzothiophen-3-ylmethanol has a molecular weight of 168.26 g/mol, XLogP of 1.80, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4-tetrahydro-1-benzothiophen-3-ylmethanol is sourced from PubChem (CID 154131670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).