(1,1-dioxo-1-benzothiophen-2-yl)methanethiol

C9H8O2S2 — CID 117172669

IUPAC(1,1-dioxo-1-benzothiophen-2-yl)methanethiol
SMILESO=S1(=O)C(CS)=Cc2ccccc21
InChIInChI=1S/C9H8O2S2/c10-13(11)8(6-12)5-7-3-1-2-4-9(7)13/h1-5,12H,6H2
InChIKeyZARJBVNOXJUQPS-UHFFFAOYSA-N
MW212.29 g/mol
LogP1.74
Rot. Bonds1

About (1,1-dioxo-1-benzothiophen-2-yl)methanethiol

(1,1-dioxo-1-benzothiophen-2-yl)methanethiol (PubChem CID 117172669) has the molecular formula C9H8O2S2 and a molecular weight of 212.29 g/mol. Its IUPAC name is (1,1-dioxo-1-benzothiophen-2-yl)methanethiol.

Molecular Properties

Compound Name(1,1-dioxo-1-benzothiophen-2-yl)methanethiol
PubChem CID117172669
Molecular FormulaC9H8O2S2
Molecular Weight212.29 g/mol
Exact Mass212.00
IUPAC Name(1,1-dioxo-1-benzothiophen-2-yl)methanethiol
SMILESO=S1(=O)C(CS)=Cc2ccccc21
InChIInChI=1S/C9H8O2S2/c10-13(11)8(6-12)5-7-3-1-2-4-9(7)13/h1-5,12H,6H2
InChIKeyZARJBVNOXJUQPS-UHFFFAOYSA-N
XLogP1.74
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxo-1-benzothiophen-2-yl)methanethiol?
The IUPAC name of (1,1-dioxo-1-benzothiophen-2-yl)methanethiol (CID 117172669) is (1,1-dioxo-1-benzothiophen-2-yl)methanethiol.
What is the SMILES notation for (1,1-dioxo-1-benzothiophen-2-yl)methanethiol?
The canonical SMILES for (1,1-dioxo-1-benzothiophen-2-yl)methanethiol is O=S1(=O)C(CS)=Cc2ccccc21.
What is the InChIKey of (1,1-dioxo-1-benzothiophen-2-yl)methanethiol?
The InChIKey is ZARJBVNOXJUQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O2S2/c10-13(11)8(6-12)5-7-3-1-2-4-9(7)13/h1-5,12H,6H2.
What are the key properties of (1,1-dioxo-1-benzothiophen-2-yl)methanethiol?
(1,1-dioxo-1-benzothiophen-2-yl)methanethiol has a molecular weight of 212.29 g/mol, XLogP of 1.74, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxo-1-benzothiophen-2-yl)methanethiol is sourced from PubChem (CID 117172669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).