3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophen-4-ol

C9H12OS2 — CID 15273202

IUPAC3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophen-4-ol
SMILESCSc1scc2c1C(O)CCC2
InChIInChI=1S/C9H12OS2/c1-11-9-8-6(5-12-9)3-2-4-7(8)10/h5,7,10H,2-4H2,1H3
InChIKeyHXHQWOBNMMGHTM-UHFFFAOYSA-N
MW200.33 g/mol
LogP2.84
Rot. Bonds1

About 3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophen-4-ol

3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophen-4-ol (PubChem CID 15273202) has the molecular formula C9H12OS2 and a molecular weight of 200.33 g/mol. Its IUPAC name is 3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophen-4-ol.

Molecular Properties

Compound Name3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophen-4-ol
PubChem CID15273202
Molecular FormulaC9H12OS2
Molecular Weight200.33 g/mol
Exact Mass200.03
IUPAC Name3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophen-4-ol
SMILESCSc1scc2c1C(O)CCC2
InChIInChI=1S/C9H12OS2/c1-11-9-8-6(5-12-9)3-2-4-7(8)10/h5,7,10H,2-4H2,1H3
InChIKeyHXHQWOBNMMGHTM-UHFFFAOYSA-N
XLogP2.84
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.33
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophen-4-ol?
The IUPAC name of 3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophen-4-ol (CID 15273202) is 3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophen-4-ol.
What is the SMILES notation for 3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophen-4-ol?
The canonical SMILES for 3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophen-4-ol is CSc1scc2c1C(O)CCC2.
What is the InChIKey of 3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophen-4-ol?
The InChIKey is HXHQWOBNMMGHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12OS2/c1-11-9-8-6(5-12-9)3-2-4-7(8)10/h5,7,10H,2-4H2,1H3.
What are the key properties of 3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophen-4-ol?
3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophen-4-ol has a molecular weight of 200.33 g/mol, XLogP of 2.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-4,5,6,7-tetrahydro-2-benzothiophen-4-ol is sourced from PubChem (CID 15273202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).