2,3,3a,4,7,7a-hexahydro-1-benzothiophen-2-ylmethanol

C9H14OS — CID 77423267

IUPAC2,3,3a,4,7,7a-hexahydro-1-benzothiophen-2-ylmethanol
SMILESOCC1CC2CC=CCC2S1
InChIInChI=1S/C9H14OS/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-2,7-10H,3-6H2
InChIKeyOWIDXDRJUVHXFC-UHFFFAOYSA-N
MW170.28 g/mol
LogP1.82
Rot. Bonds1

About 2,3,3a,4,7,7a-hexahydro-1-benzothiophen-2-ylmethanol

2,3,3a,4,7,7a-hexahydro-1-benzothiophen-2-ylmethanol (PubChem CID 77423267) has the molecular formula C9H14OS and a molecular weight of 170.28 g/mol. Its IUPAC name is 2,3,3a,4,7,7a-hexahydro-1-benzothiophen-2-ylmethanol.

Molecular Properties

Compound Name2,3,3a,4,7,7a-hexahydro-1-benzothiophen-2-ylmethanol
PubChem CID77423267
Molecular FormulaC9H14OS
Molecular Weight170.28 g/mol
Exact Mass170.08
IUPAC Name2,3,3a,4,7,7a-hexahydro-1-benzothiophen-2-ylmethanol
SMILESOCC1CC2CC=CCC2S1
InChIInChI=1S/C9H14OS/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-2,7-10H,3-6H2
InChIKeyOWIDXDRJUVHXFC-UHFFFAOYSA-N
XLogP1.82
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,7,7a-hexahydro-1-benzothiophen-2-ylmethanol?
The IUPAC name of 2,3,3a,4,7,7a-hexahydro-1-benzothiophen-2-ylmethanol (CID 77423267) is 2,3,3a,4,7,7a-hexahydro-1-benzothiophen-2-ylmethanol.
What is the SMILES notation for 2,3,3a,4,7,7a-hexahydro-1-benzothiophen-2-ylmethanol?
The canonical SMILES for 2,3,3a,4,7,7a-hexahydro-1-benzothiophen-2-ylmethanol is OCC1CC2CC=CCC2S1.
What is the InChIKey of 2,3,3a,4,7,7a-hexahydro-1-benzothiophen-2-ylmethanol?
The InChIKey is OWIDXDRJUVHXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14OS/c10-6-8-5-7-3-1-2-4-9(7)11-8/h1-2,7-10H,3-6H2.
What are the key properties of 2,3,3a,4,7,7a-hexahydro-1-benzothiophen-2-ylmethanol?
2,3,3a,4,7,7a-hexahydro-1-benzothiophen-2-ylmethanol has a molecular weight of 170.28 g/mol, XLogP of 1.82, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,7,7a-hexahydro-1-benzothiophen-2-ylmethanol is sourced from PubChem (CID 77423267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).