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

C9H7ClO2S2 — CID 117179652

IUPAC(6-chloro-1,1-dioxo-1-benzothiophen-2-yl)methanethiol
SMILESO=S1(=O)C(CS)=Cc2ccc(Cl)cc21
InChIInChI=1S/C9H7ClO2S2/c10-7-2-1-6-3-8(5-13)14(11,12)9(6)4-7/h1-4,13H,5H2
InChIKeyMZFXERUTIIRHFL-UHFFFAOYSA-N
MW246.74 g/mol
LogP2.40
Rot. Bonds1

About (6-chloro-1,1-dioxo-1-benzothiophen-2-yl)methanethiol

(6-chloro-1,1-dioxo-1-benzothiophen-2-yl)methanethiol (PubChem CID 117179652) has the molecular formula C9H7ClO2S2 and a molecular weight of 246.74 g/mol. Its IUPAC name is (6-chloro-1,1-dioxo-1-benzothiophen-2-yl)methanethiol.

Molecular Properties

Compound Name(6-chloro-1,1-dioxo-1-benzothiophen-2-yl)methanethiol
PubChem CID117179652
Molecular FormulaC9H7ClO2S2
Molecular Weight246.74 g/mol
Exact Mass245.96
IUPAC Name(6-chloro-1,1-dioxo-1-benzothiophen-2-yl)methanethiol
SMILESO=S1(=O)C(CS)=Cc2ccc(Cl)cc21
InChIInChI=1S/C9H7ClO2S2/c10-7-2-1-6-3-8(5-13)14(11,12)9(6)4-7/h1-4,13H,5H2
InChIKeyMZFXERUTIIRHFL-UHFFFAOYSA-N
XLogP2.40
TPSA34.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.74
LogP ≤ 52.40
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 (6-chloro-1,1-dioxo-1-benzothiophen-2-yl)methanethiol?
The IUPAC name of (6-chloro-1,1-dioxo-1-benzothiophen-2-yl)methanethiol (CID 117179652) is (6-chloro-1,1-dioxo-1-benzothiophen-2-yl)methanethiol.
What is the SMILES notation for (6-chloro-1,1-dioxo-1-benzothiophen-2-yl)methanethiol?
The canonical SMILES for (6-chloro-1,1-dioxo-1-benzothiophen-2-yl)methanethiol is O=S1(=O)C(CS)=Cc2ccc(Cl)cc21.
What is the InChIKey of (6-chloro-1,1-dioxo-1-benzothiophen-2-yl)methanethiol?
The InChIKey is MZFXERUTIIRHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClO2S2/c10-7-2-1-6-3-8(5-13)14(11,12)9(6)4-7/h1-4,13H,5H2.
What are the key properties of (6-chloro-1,1-dioxo-1-benzothiophen-2-yl)methanethiol?
(6-chloro-1,1-dioxo-1-benzothiophen-2-yl)methanethiol has a molecular weight of 246.74 g/mol, XLogP of 2.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-1,1-dioxo-1-benzothiophen-2-yl)methanethiol is sourced from PubChem (CID 117179652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).